From 566780b91eccd939343ec23b7c07c345ace2e528 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" <64498081+galjos@users.noreply.github.com> Date: Wed, 8 Jul 2026 14:11:54 +0200 Subject: [PATCH 1/2] Support Turbomole's multi-file output in read_cclib/cclib_thermo Verified against a real Turbomole 7.2 aoforce (frequency) calculation, fetched from cclib's own public regression-test data (cclib/cclib-data). Turbomole splits a job's output across many small files instead of one logfile (control, coord, aoforce.out, ...). cclib's own ccread/ccopen supports this via its documented multi-file mode (source: str | list[str]), but read_cclib/cclib_thermo always did cclib.io.ccread(str(path)), which silently cannot accept a list -- so despite the docs/module docstring listing Turbomole as supported, it could not actually be used at all. Accept path/output_file as a single path or a list of paths (_normalize_source), passed through to cclib unmodified for the list case, with a readable _describe_source for error messages either way. Add the real captured Turbomole aoforce.out + companion files as test fixtures (a 7-atom Au/N/Cl complex) and tests parsing them end to end through read_cclib and cclib_thermo, plus unit tests for the new helpers. Closes #109 --- ThermoScreening/calculator/qm.py | 40 +- ThermoScreening/thermo/api.py | 9 +- docs/usage.rst | 6 +- tests/calculator/test_qm.py | 75 +- tests/data/calculator/turbomole/README.md | 7 + tests/data/calculator/turbomole/aoforce.out | 808 ++++++++++++++++ tests/data/calculator/turbomole/auxbasis | 148 +++ tests/data/calculator/turbomole/basis | 200 ++++ tests/data/calculator/turbomole/control | 197 ++++ tests/data/calculator/turbomole/coord | 35 + tests/data/calculator/turbomole/energy | 23 + tests/data/calculator/turbomole/gradient | 287 ++++++ tests/data/calculator/turbomole/hessian | 107 +++ tests/data/calculator/turbomole/job.last | 903 ++++++++++++++++++ tests/data/calculator/turbomole/ridft.out | 469 +++++++++ .../calculator/turbomole/vib_normal_modes | 107 +++ tests/data/calculator/turbomole/vibspectrum | 25 + 17 files changed, 3433 insertions(+), 13 deletions(-) create mode 100644 tests/data/calculator/turbomole/README.md create mode 100644 tests/data/calculator/turbomole/aoforce.out create mode 100644 tests/data/calculator/turbomole/auxbasis create mode 100644 tests/data/calculator/turbomole/basis create mode 100644 tests/data/calculator/turbomole/control create mode 100644 tests/data/calculator/turbomole/coord create mode 100644 tests/data/calculator/turbomole/energy create mode 100644 tests/data/calculator/turbomole/gradient create mode 100644 tests/data/calculator/turbomole/hessian create mode 100644 tests/data/calculator/turbomole/job.last create mode 100644 tests/data/calculator/turbomole/ridft.out create mode 100644 tests/data/calculator/turbomole/vib_normal_modes create mode 100644 tests/data/calculator/turbomole/vibspectrum diff --git a/ThermoScreening/calculator/qm.py b/ThermoScreening/calculator/qm.py index d0141fe..6c5cdfe 100644 --- a/ThermoScreening/calculator/qm.py +++ b/ThermoScreening/calculator/qm.py @@ -47,17 +47,40 @@ def _best_energy_ev(data): return None +def _normalize_source(path): + """ + Coerce ``path`` into what ``cclib.io.ccread`` expects: a single path string, + or a list of path strings for a multi-file program. + """ + if isinstance(path, (list, tuple)): + return [str(p) for p in path] + return str(path) + + +def _describe_source(path): + """A short, readable description of ``path`` for error messages.""" + if isinstance(path, (list, tuple)): + return ", ".join(str(p) for p in path) + return str(path) + + def read_cclib(path): """ Read geometry, vibrational frequencies and energy from a QM output file. - Uses cclib to parse any supported program's output (Gaussian, Turbomole, - ORCA, Psi4, NWChem, ...). + Uses cclib to parse any supported program's output (Gaussian, ORCA, Psi4, + NWChem, ...). Most programs write one logfile per job; pass its path. + + **Turbomole** splits a job's output across many small files instead of one + logfile (``control``, ``coord``, ``aoforce.out``, ...); pass a list of every + relevant file's path (cclib's own multi-file mode) rather than a single path. Parameters ---------- - path : str - Path to a QM frequency-calculation output file. + path : str or list of str + Path to a QM frequency-calculation output file, or (for a multi-file + program such as Turbomole) a list of paths to every relevant file from + the same job. Returns ------- @@ -81,17 +104,18 @@ def read_cclib(path): Raises ------ TSValueError - If cclib is not installed, the file cannot be parsed, or it has no + If cclib is not installed, the file(s) cannot be parsed, or there are no vibrational frequencies. """ cclib = _import_cclib() - data = cclib.io.ccread(str(path)) + data = cclib.io.ccread(_normalize_source(path)) if data is None: - raise TSValueError(f"cclib could not parse '{path}' as a QM output.") + raise TSValueError(f"cclib could not parse '{_describe_source(path)}' as a QM output.") if getattr(data, "vibfreqs", None) is None or not len(data.vibfreqs): raise TSValueError( - f"'{path}' has no vibrational frequencies (run a frequency calculation)." + f"'{_describe_source(path)}' has no vibrational frequencies " + "(run a frequency calculation)." ) atoms = Atoms(numbers=np.asarray(data.atomnos), positions=np.asarray(data.atomcoords[-1])) diff --git a/ThermoScreening/thermo/api.py b/ThermoScreening/thermo/api.py index edcae8f..d89784c 100644 --- a/ThermoScreening/thermo/api.py +++ b/ThermoScreening/thermo/api.py @@ -540,11 +540,14 @@ def cclib_thermo( Parameters ---------- - output_file : str - Path to a QM frequency-calculation output file. + output_file : str or list of str + Path to a QM frequency-calculation output file. Turbomole splits a job's + output across many small files instead of one logfile (``control``, + ``coord``, ``aoforce.out``, ...); pass a list of every relevant file's + path for it (cclib's multi-file mode) rather than a single path. energy : float, optional Electronic energy in Hartree. Defaults to the best energy cclib parses - from the file; pass this to override it (e.g. a higher-level single + from the file(s); pass this to override it (e.g. a higher-level single point) or when cclib finds no energy. temperature : float Temperature in K. Default 298.15. diff --git a/docs/usage.rst b/docs/usage.rst index 4fa2459..eb1c260 100644 --- a/docs/usage.rst +++ b/docs/usage.rst @@ -131,9 +131,13 @@ which auto-detects the program via `cclib `_: from ThermoScreening.thermo.api import cclib_thermo - thermo = cclib_thermo("freq.log") # Gaussian, Turbomole, ORCA, ... + thermo = cclib_thermo("freq.log") # Gaussian, ORCA, Psi4, NWChem, ... print(thermo.total_gibbs_free_energy()) # energy read from the output, in Hartree + # Turbomole splits a job's output across many files instead of one logfile; + # pass every relevant file's path as a list (cclib's multi-file mode) + ts_thermo = cclib_thermo(["control", "coord", "aoforce.out"]) + ``read_cclib`` returns the parsed ``(atoms, frequencies, energy)`` if you want them directly; ``energy=`` overrides the parsed energy. diff --git a/tests/calculator/test_qm.py b/tests/calculator/test_qm.py index 27e054f..781d62f 100644 --- a/tests/calculator/test_qm.py +++ b/tests/calculator/test_qm.py @@ -1,5 +1,6 @@ import math import types +from pathlib import Path import numpy as np import pytest @@ -7,12 +8,23 @@ import cclib.io from ThermoScreening.calculator import qm -from ThermoScreening.calculator.qm import read_cclib, _best_energy_ev +from ThermoScreening.calculator.qm import ( + read_cclib, + _best_energy_ev, + _normalize_source, + _describe_source, +) from ThermoScreening.thermo.api import cclib_thermo from ThermoScreening.exceptions import TSValueError _H_TO_EV = 27.211386245988 +_REAL_TURBOMOLE_FILES = sorted( + str(p) for p in + (Path(__file__).resolve().parents[1] / "data" / "calculator" / "turbomole").glob("*") + if p.suffix != ".md" +) + # water: geometry (Angstrom), three real modes, SCF energy in eV (~ -76.4 Ha) _WATER = dict( atomnos=np.array([8, 1, 1]), @@ -106,3 +118,64 @@ def test_cclib_thermo_requires_energy(monkeypatch, tmp_path): _fake_ccread(monkeypatch, **data) with pytest.raises(TSValueError, match="No energy"): cclib_thermo(str(tmp_path / "water.log")) + + +# --- multi-file (Turbomole) support --- # +# +# Turbomole splits a job's output across many small files instead of one +# logfile, so cclib.io.ccread must receive a LIST of paths for it, not a +# single path. read_cclib previously always did cclib.io.ccread(str(path)), +# which silently could not support this at all. + + +def test_normalize_source_single_path_is_a_string(): + assert _normalize_source("a.log") == "a.log" + assert _normalize_source(Path("a.log")) == "a.log" + + +def test_normalize_source_list_stays_a_list_of_strings(): + assert _normalize_source(["control", Path("coord"), "aoforce.out"]) == [ + "control", "coord", "aoforce.out", + ] + + +def test_describe_source_formats_both_forms(): + assert _describe_source("a.log") == "a.log" + assert _describe_source(["a", "b"]) == "a, b" + + +def test_read_cclib_passes_a_list_through_to_ccread_unmodified(monkeypatch): + captured = {} + + def fake_ccread(source): + captured["source"] = source + return types.SimpleNamespace(**_WATER) + + monkeypatch.setattr(cclib.io, "ccread", fake_ccread) + files = ["control", "coord", "aoforce.out"] + read_cclib(files) + + assert captured["source"] == files # not str(files) / a single joined string + + +def test_read_cclib_real_turbomole_output(): + # a genuine Turbomole 7.2 aoforce (frequency) calculation; see + # tests/data/calculator/turbomole/README.md for provenance + atoms, freqs, energy = read_cclib(_REAL_TURBOMOLE_FILES) + + assert list(atoms.get_chemical_symbols()) == ["Cl", "Au", "N", "N", "Au", "N", "N"] + assert len(freqs) == 15 # 3*7 - 6, all real (a genuine minimum) + assert freqs.min() > 0 + assert freqs.min() == pytest.approx(17.75) + assert freqs.max() == pytest.approx(2303.92) + # cclib's scfenergies (eV) converted to Hartree, cross-checked against the + # raw eV value cclib itself reports for this file (-25880.26134295 eV) + assert energy == pytest.approx(-25880.26134295 / _H_TO_EV) + + +def test_cclib_thermo_real_turbomole_output(): + thermo = cclib_thermo(_REAL_TURBOMOLE_FILES) + + assert thermo.electronic_energy() == pytest.approx(-951.0820621320888) + assert math.isfinite(thermo.total_EeGtot()) + assert thermo.total_entropy("cal/(mol*K)") > 0 diff --git a/tests/data/calculator/turbomole/README.md b/tests/data/calculator/turbomole/README.md new file mode 100644 index 0000000..e96160e --- /dev/null +++ b/tests/data/calculator/turbomole/README.md @@ -0,0 +1,7 @@ +Real Turbomole 7.2 `aoforce` output (a frequency calculation on a 7-atom +gold/azide/chloride complex), used to test `read_cclib`/`cclib_thermo`'s +multi-file mode against a genuine, non-single-logfile QM program. + +Source: [cclib/cclib-data](https://github.com/cclib/cclib-data), the cclib +project's own public regression-test data, +`Turbomole/Turbomole7.2/au2_n22_cl_+_bp86-d3bj-deftzvp/`. diff --git a/tests/data/calculator/turbomole/aoforce.out b/tests/data/calculator/turbomole/aoforce.out new file mode 100644 index 0000000..40e9d35 --- /dev/null +++ b/tests/data/calculator/turbomole/aoforce.out @@ -0,0 +1,808 @@ + operating system is UNIX ! + + force (compute-1-1.local) : TURBOMOLE V7.2 ( 21285 ) 30 Jun 2017 at 11:51:10 + Copyright (C) 2017 TURBOMOLE GmbH, Karlsruhe + + + 2019-03-19 09:52:26.430 + + + + T U R B O M O L E + + a o f o r c e - program + + using direct algorithms for + + SCF level calculations of + * harmonic force constants + * hyperpolarizabilities + * IR and RAMAN intensities + * VCD intensities + + DFT level calculations of + * harmonic force constants + * IR intensities + + Stephan Boecker, Peter Deglmann, Filipp Furche and Marco Haeser + Quantum Chemistry Group + Universitaet Karlsruhe + Germany + + + + + + References : + + RI-J implementation: + Peter Deglmann, Klaus May, Filipp Furche, Reinhart Ahlrichs + Chem. Phys. Lett. 384:103 (2004) + + Efficiency, technical details: + Peter Deglmann, Filipp Furche, Reinhart Ahlrichs + Chem. Phys. Lett. 362:511 (2002) + + Search of lowest eigenvalues by iterative diagonalization: + Peter Deglmann, Filipp Furche + J. Chem. Phys. 117:9535 (2002) + + Vibrational circular dichroism implementation: + Kevin Reiter, Michael Kuehn, Florian Weigend + J. Chem. Phys. 146:054102 (2017) + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -4.21900803 cl 17.000 0 + 3.20995422 0.00000000 -1.34590515 au 79.000 0 + 6.05830202 0.00000000 1.05651158 n 7.000 0 + 7.65957070 0.00000000 2.39889759 n 7.000 0 + -3.20995422 0.00000000 -1.34590515 au 79.000 0 + -6.05830202 0.00000000 1.05651158 n 7.000 0 + -7.65957070 0.00000000 2.39889759 n 7.000 0 + + center of nuclear mass : -0.00000000 0.00000000 -1.20099058 + center of nuclear charge: 0.00000000 0.00000000 -1.16256366 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + cl 1 105 70 def2-QZVPP [9s6p4d2f1g|20s14p4d2f1g] + au 2 109 88 def2-QZVPP [7s5p4d4f2g|9s8p6d4f2g] + n 4 77 57 def2-QZVPP [7s4p3d2f1g|15s8p3d2f1g] + --------------------------------------------------------------------------- + total: 7 631 474 + --------------------------------------------------------------------------- + + total number of primitive shells : 99 + total number of contracted shells : 134 + total number of cartesian basis functions : 606 + total number of SCF-basis functions : 474 + + number of unique ecp types : 1 + + FOUND RI-J FLAG ! + + + NOTE: THIS IS A PRELIMINARY IMPLEMENTATION. THE RI APPROXIMATION IS + PRESENTLY USED FOR CPKS CONTRIBUTIONS TO THE HESSIAN ONLY! SEE + MANUAL FOR FURTHER DETAILS. + + + AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + cl 1 77 51 def2-QZVPP [8s4p3d1f1g|14s5p5d2f1g] + au 2 99 89 def2-QZVPP [8s5p5d2f3g|11s5p5d3f3g] + n 4 70 49 def2-QZVPP [6s4p3d1f1g|12s5p4d2f1g] + --------------------------------------------------------------------------- + total: 7 555 425 + --------------------------------------------------------------------------- + + total number of primitive shells : 78 + total number of contracted shells : 123 + total number of cartesian basis functions : 543 + total number of SCF-basis functions : 425 + + + symmetry group of the molecule : c2v + + the group has the following generators : + c2(z) + mirror plane sigma(xz) + + 4 symmetry operations found + + there are 4 real representations : a1 a2 b1 b2 + + maximum number of shells which are related by symmetry : 2 + + + determining totally symmetric integral contributions + - equivalent to irreducible tensor elements - + which can be formed within each triple of representations : + + representation triple contributions + + a1 a1 a1 1 + a1 a2 a2 1 + a1 b1 b1 1 + a1 b2 b2 1 + a2 a1 a2 1 + a2 a2 a1 1 + a2 b1 b2 1 + a2 b2 b1 1 + b1 a1 b1 1 + b1 a2 b2 1 + b1 b1 a1 1 + b1 b2 a2 1 + b2 a1 b2 1 + b2 a2 b1 1 + b2 b1 a2 1 + b2 b2 a1 1 + + mo occupation : + irrep mo's occupied + a1 159 17 + a2 81 4 + b1 145 14 + b2 89 6 + + number of basis functions : 474 + number of occupied orbitals : 41 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=6 + time elapsed for calculating density matrices : 0.018 sec + + number of non-frozen orbitals : 474 + number of non-frozen occupied orbitals : 41 + Blocking parameters + shells: + index start shell last shell start bf last bf #bf + 1 1 125 1 471 471 + 2 126 134 472 606 135 + + ---------------------- + RI - INFORMATION + ---------------------- + + biggest AO integral is expected to be 12.165751258 + + Threshold for integral neglect (rithr2): 0.21E-10 + Threshold for integral neglect (rithr1): 0.21E-10 + + Contributions to RI integral batches: + neglected integral batches: 5748 + direct contribution: 0 + memory contribution: 3297 + Core memory available (ricore): 2000 MiB + Core memory needed for (P|Q) and Cholesky: 1 MiB + Core memory used for integrals: 283 MiB + + **************************************** + Memory allocated for RIDFT: 284 MiB + **************************************** + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 4 + i.e. gridpoints : 434 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 6 + integration cells : 4 + partition function : becke + partition sharpness : 3 + + + Derivatives of quadrature weights will be included + + Overall gridpoints after grid construction = 26614 + Ordering of quadrature gridpoints disabled. + + + + + OCCUPIED-OCCUPIED TENSOR SPACES : + + IRREP tensor space dimension number of roots + + a1 537 6 + a2 304 2 + b1 524 5 + b2 316 2 + + OCCUPIED-VIRTUAL TENSOR SPACES : + + IRREP tensor space dimension number of roots + + a1 5054 6 + a2 3825 2 + b1 5009 5 + b2 3865 2 + + + + + CONSTRUCTING integral bounds + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + machine precision: 2.220446049250313E-016 + + integral neglect threshold : 0.10E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + + + PREPARING NUMERICAL INTEGRATION + + Remaining core memory for DFT = 389 MB + + Memory needed per atom = 4310 KiB + + i. e. 7 atoms per loop + + Calculating ground state density on molecular grid + + Integral of ground state density: N = 81.99999576159350 + + + + + CONSTRUCTING first deriv. of -> Dip. deriv. + dipole integral derivatives will be neglected if + expon. factor <0.825083E-11 + ...terminated. cpu: 0.06 wall: 0.06 + + + + + CONSTRUCTING first deriv. of + -> RHS + second deriv. of -> Hessian + -> Hessian + nucl. rep. -> Hessian + integrals are neglected if expon. factor < 8.250825082508250E-013 + + CONSTRUCTING ECP contribution -> RHS + + -> Hessian + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + + ...terminated. cpu: 10.58 wall: 10.60 + + + + + CONSTRUCTING second deriv. of 2e energy -> Hessian + treating Coulomb (and exchange) contribution + integrals will be neglected if total contribution < 8.250825082508250E-009 + ...terminated. cpu: 583.93 wall: 584.03 + treating exchange-correlation contribution + ...terminated. cpu: 195.78 wall: 195.82 + + + + + CONSTRUCTING S(i,j)xi + ...terminated. cpu: 0.06 wall: 0.06 + + + + + CONSTRUCTING *S(i,j)xi -> Dip. deriv. + ...terminated. cpu: 0.29 wall: 0.30 + + + + + CONSTRUCTING epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian + ...terminated. cpu: 0.00 wall: 0.00 + + + + + CONSTRUCTING G(a,i)[S(k,l)xi] -> RHS + G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian + + Maximum core memory set to 500 MB + This corresponds to 178 vectors in CAO basis + ...terminated. cpu: 66.40 wall: 66.42 + + + + + CONSTRUCTING G(mu,nu)[D(kap,lam)]xi + + Maximum core memory set to 500 MB + Atoms treated simultaneously : 7 + ...terminated. cpu: 650.87 wall: 651.00 + + + + + CONSTRUCTING F(a,i)xi -> RHS + F(i,j)xi*S(i,j)chi -> Hessian + + Maximum core memory set to 500 MB + This corresponds to 346 vectors in CAO basis + ...terminated. cpu: 0.78 wall: 1.04 + + + + + CONSTRUCTING epsilon(i)*S(a,i)xi -> RHS + ...terminated. cpu: 0.56 wall: 0.57 + + + + + SOLVING CPHF equations + + Residuum convergence criterium : 1.000000000000000E-005 + + Maximum number of Davidson iterations set to 25 + Switching to small grid + preparing numerical integration .... + Overall gridpoints after grid construction = 9170 + + Calculating ground state density on molecular grid + + Integral of ground state density: N = 82.00021801444002 + + + + + Nonorthonormal Krylov Space Iteration + + + total number of roots to be determined: 15 + + + maximum core memory set to 500 MB, + corresponding to 175 vectors in CAO basis + + + maximum number of simultaneously treated vectors (including degeneracy): 15 + + + Iteration IRREP Converged Max. Euclidean + roots residual norm + + 1 a1 0 7.888330539967812D-02 + a2 0 1.718400249420199D-02 + b1 0 8.627082636324823D-02 + b2 0 1.955047628944048D-02 + + 2 a1 0 2.434139085498837D-02 + a2 0 2.389940370451831D-03 + b1 0 2.326133500659618D-02 + b2 0 2.671353190920781D-03 + + 3 a1 0 4.617828012552646D-03 + a2 0 4.026155185382439D-04 + b1 0 2.877344295618284D-03 + b2 0 4.364649619850305D-04 + + 4 a1 0 4.771673757614342D-04 + a2 0 3.094813905489956D-05 + b1 0 3.203078565412117D-04 + b2 0 8.684837689774434D-05 + + 5 a1 2 4.702894816909419D-05 + a2 2 4.629455242311387D-06 + b1 1 4.831810058266846D-05 + b2 1 1.348567995790321D-05 + + 6 a1 6 3.704011837757077D-06 + a2 2 4.629455242311387D-06 + b1 5 4.650446238381671D-06 + b2 2 6.174110010578372D-06 + + + converged! + + Switching to fine grid + preparing numerical integration .... + Overall gridpoints after grid construction = 26614 + + Calculating ground state density on molecular grid + + Integral of ground state density: N = 81.99999576159350 + + + + Iteration IRREP Converged Max. Euclidean + roots residual norm + + 7 a1 2 1.729314913587623D-05 + a2 0 1.630696766070572D-05 + b1 1 1.845569119969989D-05 + b2 0 1.715450748059043D-05 + + + NOTE: Residual norms are larger than 1.00D-05 due to mgrid option! + + ...terminated. cpu: 142.30 wall: 142.52 + + + + + CONSTRUCTING *U(a,i)xi -> Dip. deriv. + ...terminated. cpu: 0.29 wall: 0.30 + + + + + CONSTRUCTING RHS(a,i)xi*U(a,i)chi -> Hessian + ...terminated. cpu: 0.00 wall: 0.01 + + + + + + ----------------------- + permanent dipole moment + ----------------------- + + x y z + electronic part : -0.0000000000 0.0000000000 74.1809337648 + nuclear part : 0.0000000000 0.0000000000 -74.4918039952 + total : -0.0000000000 0.0000000000 -0.3108702304 + + with reference to the point : 0.0000000 0.0000000 0.0000000 + (given in atomic units) + | dipole | : 0.7901592826 debye + + *** dipole moment & cartesian dipole gradients written onto + $dipole, $dipgrad, file= *** + + ----------------------------------- + rotational and vibrational analysis + ----------------------------------- + + + ============================================================== + ATOMIC WEIGHTS (average over the natural occurance of isotops) + ============================================================== + ('*' denotes special isotop !) + 1 cl 35.45300 + 2 au 196.97000 + 3 n 14.00670 + 4 n 14.00670 + 5 au 196.97000 + 6 n 14.00670 + 7 n 14.00670 + + ------------------------------------------------- + CARTESIAN FORCE CONSTANT MATRIX (hartree/bohr**2) + (translational & rotational space projected out) + ------------------------------------------------- + + ATOM 1 cl 2 au + dx dy dz dx dy dz + 1 cl dx 0.1293722 + dy 0.0000000 0.0096957 + dz 0.0000000 0.0000000 0.1179527 + 2 au dx -0.0640369 0.0000000-0.0502676 0.1481383 + dy 0.0000000-0.0118001 0.0000000 0.0000000 0.0325552 + dz -0.0472562 0.0000000-0.0606118 0.0980729 0.0000000 0.1204226 + 3 n dx 0.0001775 0.0000000-0.0100682-0.0649498 0.0000000-0.0289989 + dy 0.0000000 0.0090184 0.0000000 0.0000000-0.0305459 0.0000000 + dz -0.0072974 0.0000000 0.0023941-0.0291144 0.0000000-0.0555064 + 4 n dx -0.0008267 0.0000000 0.0020689-0.0139856 0.0000000-0.0208023 + dy 0.0000000-0.0020662 0.0000000 0.0000000 0.0103721 0.0000000 + dz 0.0009636 0.0000000-0.0007586-0.0203749 0.0000000-0.0072437 + 5 au dx -0.0640369 0.0000000 0.0502676-0.0043716 0.0000000-0.0004653 + dy 0.0000000-0.0118001 0.0000000 0.0000000-0.0009410 0.0000000 + dz 0.0472562 0.0000000-0.0606118 0.0004653 0.0000000 0.0036901 + 6 n dx 0.0001775 0.0000000 0.0100682-0.0006871 0.0000000-0.0008571 + dy 0.0000000 0.0090184 0.0000000 0.0000000 0.0005270 0.0000000 + dz 0.0072974 0.0000000 0.0023941 0.0012409 0.0000000-0.0008762 + 7 n dx -0.0008267 0.0000000-0.0020689-0.0001073 0.0000000 0.0003069 + dy 0.0000000-0.0020662 0.0000000 0.0000000-0.0001673 0.0000000 + dz -0.0009636 0.0000000-0.0007586-0.0000223 0.0000000 0.0001255 + + ATOM 3 n 4 n + dx dy dz dx dy dz + 3 n dx 0.8799359 + dy 0.0000000 0.0395338 + dz 0.7051447 0.0000000 0.6301583 + 4 n dx -0.8140975 0.0000000-0.6671543 0.8287448 + dy 0.0000000-0.0183639 0.0000000 0.0000000 0.0101581 + dz -0.6672083 0.0000000-0.5771609 0.6863639 0.0000000 0.5853551 + 5 au dx -0.0006871 0.0000000-0.0012409-0.0001073 0.0000000 0.0000223 + dy 0.0000000 0.0005270 0.0000000 0.0000000-0.0001673 0.0000000 + dz 0.0008571 0.0000000-0.0008762-0.0003069 0.0000000 0.0001255 + 6 n dx -0.0009718 0.0000000-0.0007465 0.0005929 0.0000000 0.0004729 + dy 0.0000000-0.0002513 0.0000000 0.0000000 0.0000820 0.0000000 + dz 0.0007465 0.0000000 0.0015365-0.0004088 0.0000000-0.0005455 + 7 n dx 0.0005929 0.0000000 0.0004088-0.0003205 0.0000000-0.0002395 + dy 0.0000000 0.0000820 0.0000000 0.0000000-0.0000148 0.0000000 + dz -0.0004729 0.0000000-0.0005455 0.0002395 0.0000000 0.0002282 + + ATOM 5 au 6 n + dx dy dz dx dy dz + 5 au dx 0.1481383 + dy 0.0000000 0.0325552 + dz -0.0980729 0.0000000 0.1204226 + 6 n dx -0.0649498 0.0000000 0.0289989 0.8799359 + dy 0.0000000-0.0305459 0.0000000 0.0000000 0.0395338 + dz 0.0291144 0.0000000-0.0555064-0.7051447 0.0000000 0.6301583 + 7 n dx -0.0139856 0.0000000 0.0208023-0.8140975 0.0000000 0.6671543 + dy 0.0000000 0.0103721 0.0000000 0.0000000-0.0183639 0.0000000 + dz 0.0203749 0.0000000-0.0072437 0.6672083 0.0000000-0.5771609 + + ATOM 7 n + dx dy dz + 7 n dx 0.8287448 + dy 0.0000000 0.0101581 + dz -0.6863639 0.0000000 0.5853551 + + + *** projected hessian written onto $hessian (projected), file= *** + + dipole moment in principle axis system (a.u.) : + -0.0000000000 0.0000000000 -0.3108702304 + norm : 0.310870230432940 + + rotational constants b for rotations around axis of inertia + and optical intensities for (1 <-- 0) transition + + b : 0.0719240019 0.0079547491 0.0089439435 (cm**(-1)) + b : 2156.2273 238.4774 268.1327 (MHz) + int. : 0.0000000000 0.0000000000 0.0966403002 (a.u.) + + x : 1.0000000000 0.0000000000 0.0000000000 + y : 0.0000000000 1.0000000000 0.0000000000 + z : 0.0000000000 0.0000000000 1.0000000000 + + *** normal modes written onto $vibrational normal modes, file= *** + + keyword $vibrational reduced masses missing in file + + + *** vibrational spectroscopic data written onto$vibrational spectrum + file= *** + + --------------------------------------------------- + NORMAL MODES and VIBRATIONAL FREQUENCIES (cm**(-1)) + --------------------------------------------------- + + imaginary wave numbers indicate a negative curvature of the energy surface. + zero frequency modes have no physical meaning except being generators of + translations and rotations. each vibrational normal mode - given in terms of + cartesian displacement vectors of all atoms - has been normalized to unity. + to obtain mass-weigthed normal coordinates in a.u. divide the tabulated + modes by sqrt(reduced mass * 1822.88853). + band intensities or cross sections refer to independent non-degenerate normal + modes, that is, the intensities of degenerate modes have yet to be added. + dDIP/dQ is the normal mode derivative of the dipole moment. + + + mode 1 2 3 4 5 6 + + frequency 0.00 0.00 0.00 0.00 0.00 0.00 + + symmetry + + IR - - - - - - +|dDIP/dQ| (a.u.) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +intensity (km/mol) 0.00 0.00 0.00 0.00 0.00 0.00 +intensity ( % ) 0.00 0.00 0.00 0.00 0.00 0.00 + + RAMAN - - - - - - + + 1 cl x 0.12658 0.05687 0.00850 0.37751 -0.11688 -0.01085 + y -0.11453 -0.34042 0.45462 -0.01630 -0.22789 0.22142 + z -0.07773 0.19077 0.13306 0.07812 0.09401 -0.00379 + 2 au x -0.02433 -0.01468 -0.04141 0.34821 -0.06612 -0.00943 + y -0.03387 0.02550 0.01667 -0.01513 -0.06739 0.40722 + z 0.09087 0.27072 0.18883 0.11086 0.03730 -0.00538 + 3 n x -0.15052 -0.07452 -0.08315 0.32370 -0.02369 -0.00824 + y 0.03054 0.33799 -0.35228 -0.01745 0.06076 0.56943 + z 0.24048 0.34166 0.23831 0.13991 -0.01301 -0.00679 + 4 n x -0.22103 -0.10795 -0.10647 0.31001 0.00003 -0.00758 + y 0.06635 0.51298 -0.55860 -0.01895 0.13201 0.66048 + z 0.32459 0.38155 0.26613 0.15624 -0.04130 -0.00758 + 5 au x -0.02433 -0.01468 -0.04141 0.34821 -0.06612 -0.00943 + y 0.08503 -0.22937 0.12407 0.11381 0.16918 0.13937 + z -0.24634 0.11082 0.07730 0.04538 0.15071 -0.00220 + 6 n x -0.15052 -0.07452 -0.08315 0.32370 -0.02369 -0.00824 + y 0.25493 -0.14304 -0.14959 0.22590 0.50725 0.06391 + z -0.39595 0.03988 0.02782 0.01633 0.20103 -0.00079 + 7 n x -0.22103 -0.10795 -0.10647 0.31001 0.00003 -0.00758 + y 0.35005 -0.09519 -0.30234 0.28873 0.69652 0.02133 + z -0.48006 0.00000 0.00000 0.00000 0.22931 0.00000 + +reduced mass(g/mol) 29.124 42.822 29.932 66.604 27.681 48.994 + + + mode 7 8 9 10 11 12 + + frequency 17.75 63.38 64.60 70.13 91.44 288.95 + + symmetry a1 a2 b1 a1 b2 a1 + + IR YES NO YES YES YES YES +|dDIP/dQ| (a.u.) 0.0002 0.0000 0.0004 0.0005 0.0001 0.0011 +intensity (km/mol) 0.10 0.00 0.24 0.37 0.02 1.98 +intensity ( % ) 0.12 0.00 0.30 0.46 0.03 2.43 + + RAMAN YES YES YES YES YES YES + + 1 cl x 0.00000 0.00000 -0.05319 -0.00000 0.00000 0.00000 + y 0.00000 0.00000 0.00000 0.00000 0.60314 0.00000 + z 0.20389 0.00000 0.00000 -0.08754 -0.00000 -0.40206 + 2 au x 0.16328 -0.00000 0.04982 -0.16421 -0.00000 0.05603 + y 0.00000 -0.14012 -0.00000 0.00000 -0.09721 0.00000 + z 0.01797 0.00000 -0.13887 0.06023 0.00000 0.01257 + 3 n x 0.33737 0.00000 -0.17107 0.04365 -0.00000 -0.29317 + y -0.00000 0.20821 0.00000 -0.00000 0.05043 -0.00000 + z -0.19016 0.00000 0.12110 -0.18358 0.00000 0.49040 + 4 n x 0.44665 0.00000 -0.46221 0.35288 -0.00000 0.25371 + y -0.00000 0.66107 0.00000 -0.00000 0.55328 0.00000 + z -0.32056 -0.00000 0.46824 -0.55267 0.00000 -0.15832 + 5 au x -0.16328 -0.00000 0.04982 0.16421 0.00000 -0.05603 + y -0.00000 0.14012 0.00000 -0.00000 -0.09721 -0.00000 + z 0.01797 -0.00000 0.13887 0.06023 -0.00000 0.01257 + 6 n x -0.33737 0.00000 -0.17107 -0.04365 0.00000 0.29317 + y -0.00000 -0.20821 -0.00000 -0.00000 0.05043 0.00000 + z -0.19016 0.00000 -0.12110 -0.18358 0.00000 0.49040 + 7 n x -0.44665 0.00000 -0.46221 -0.35288 0.00000 -0.25371 + y -0.00000 -0.66107 -0.00000 -0.00000 0.55328 -0.00000 + z -0.32056 0.00000 -0.46824 -0.55267 0.00000 -0.15832 + +reduced mass(g/mol) 24.772 21.191 22.033 25.365 25.266 18.680 + + + mode 13 14 15 16 17 18 + + frequency 295.84 307.78 310.41 333.15 333.34 373.78 + + symmetry b1 a2 b2 a1 b1 a1 + + IR YES NO YES YES YES YES +|dDIP/dQ| (a.u.) 0.0013 0.0000 0.0008 0.0003 0.0025 0.0016 +intensity (km/mol) 2.85 0.00 1.09 0.15 10.85 4.60 +intensity ( % ) 3.49 0.00 1.33 0.18 13.28 5.63 + + RAMAN YES YES YES YES YES YES + + 1 cl x 0.24688 0.00000 -0.00000 -0.00000 0.69646 -0.00000 + y -0.00000 0.00000 -0.11287 -0.00000 -0.00000 -0.00000 + z 0.00000 0.00000 -0.00000 0.55547 0.00000 -0.14068 + 2 au x -0.00113 -0.00000 0.00000 -0.00740 -0.04615 0.06263 + y -0.00000 0.03422 0.03415 0.00000 -0.00000 0.00000 + z -0.04266 -0.00000 0.00000 -0.04803 -0.01405 0.05953 + 3 n x -0.43920 -0.00000 0.00000 -0.44891 0.04585 -0.32901 + y 0.00000 -0.63801 -0.63534 -0.00000 0.00000 -0.00000 + z 0.42576 -0.00000 0.00000 0.25209 -0.41720 -0.35794 + 4 n x 0.14261 -0.00000 0.00000 -0.01000 -0.27827 -0.39441 + y -0.00000 0.30295 0.29800 0.00000 -0.00000 -0.00000 + z -0.27055 -0.00000 0.00000 -0.27963 -0.03948 -0.30118 + 5 au x -0.00113 0.00000 -0.00000 0.00740 -0.04615 -0.06263 + y 0.00000 -0.03422 0.03415 0.00000 0.00000 0.00000 + z 0.04266 -0.00000 0.00000 -0.04803 0.01405 0.05953 + 6 n x -0.43920 -0.00000 0.00000 0.44891 0.04585 0.32901 + y -0.00000 0.63801 -0.63534 -0.00000 -0.00000 -0.00000 + z -0.42576 -0.00000 0.00000 0.25209 0.41720 -0.35794 + 7 n x 0.14261 0.00000 -0.00000 0.01000 -0.27827 0.39441 + y -0.00000 -0.30295 0.29800 0.00000 0.00000 0.00000 + z 0.27055 0.00000 -0.00000 -0.27963 0.03948 -0.30118 + +reduced mass(g/mol) 15.980 14.435 14.707 21.488 25.261 17.163 + + + mode 19 20 21 + + frequency 374.08 2302.08 2303.92 + + symmetry b1 b1 a1 + + IR YES YES YES +|dDIP/dQ| (a.u.) 0.0020 0.0068 0.0035 +intensity (km/mol) 6.83 81.65 22.03 +intensity ( % ) 8.36 100.00 26.98 + + RAMAN YES YES YES + + 1 cl x 0.17816 0.00064 -0.00000 + y 0.00000 -0.00000 0.00000 + z -0.00000 -0.00000 -0.00103 + 2 au x -0.07011 0.00060 -0.00056 + y -0.00000 -0.00000 0.00000 + z -0.05634 0.00049 -0.00048 + 3 n x 0.39285 -0.38780 0.38789 + y 0.00000 0.00000 -0.00000 + z 0.27893 -0.32497 0.32525 + 4 n x 0.36762 0.37858 -0.37837 + y 0.00000 -0.00000 0.00000 + z 0.32980 0.31731 -0.31717 + 5 au x -0.07011 0.00060 0.00056 + y -0.00000 0.00000 -0.00000 + z 0.05634 -0.00049 -0.00048 + 6 n x 0.39285 -0.38780 -0.38789 + y 0.00000 0.00000 -0.00000 + z -0.27893 0.32497 0.32525 + 7 n x 0.36762 0.37858 0.37837 + y -0.00000 0.00000 -0.00000 + z -0.32980 -0.31731 -0.31717 + +reduced mass(g/mol) 17.648 14.007 14.007 + + + ************************************************************** + * * + * zero point VIBRATIONAL energy : 0.0171560 Hartree * + * SCF-energy : -951.0821039 * + * SCF + E(vib0) : -951.0649478 * + * * + ************************************************************** + + + + + time elapsed for vibrational analysis 0.01 sec + + + ------------------------------------------------------------------------ + total cpu-time : 28 minutes and 22 seconds + total wall-time : 28 minutes and 24 seconds + ------------------------------------------------------------------------ + + **** force : all done **** + + + 2019-03-19 10:20:49.974 + diff --git a/tests/data/calculator/turbomole/auxbasis b/tests/data/calculator/turbomole/auxbasis new file mode 100644 index 0000000..4d420ba --- /dev/null +++ b/tests/data/calculator/turbomole/auxbasis @@ -0,0 +1,148 @@ +$jbas +* +cl def2-QZVPP +# cl (14s5p5d2f1g) / [8s4p3d1f1g] {71111111/2111/311/2/1} +* + 7 s + 8044.2766240 0.83066050000 + 2924.5123954 1.6146203000 + 1110.8168739 5.0051398000 + 439.90507610 9.9863273000 + 181.19872870 11.344397000 + 77.414830200 2.6726629000 + 34.197727300 -1.6043227000 + 1 s + 15.564839700 5.7539291000 + 1 s + 7.2707873000 6.0638907000 + 1 s + 3.4711900000 -0.31993260000 + 1 s + 1.6860808000 -0.39473200000 + 1 s + 0.82931250000 0.93340360000 + 1 s + 0.41101240000 0.48641750000 + 1 s + 0.20421900000 0.78177800000E-01 + 2 p + 12.256499300 0.56308600000E-01 + 4.8922575000 -0.56300700000E-01 + 1 p + 1.9265460000 0.46922200000E-01 + 1 p + 0.75259890000 -0.71758000000E-02 + 1 p + 0.29321890000 -0.16232500000E-01 + 3 d + 28.437050400 -0.26540400000E-01 + 7.2772298000 0.13484800000E-01 + 2.3111621000 -0.13645200000E-01 + 1 d + 0.85809430000 -0.13160800000E-01 + 1 d + 0.33762270000 -0.45372000000E-02 + 2 f + 1.2035685000 1.0000000000 + 0.47000000000 1.0000000000 + 1 g + 0.75211000000 -0.26699000000E-02 +* +au def2-QZVPP +# au (11s5p5d3f3g) / [8s5p5d2f3g] {41111111/11111/11111/21/111} +* + 4 s + 28.245250500 0.44678510000 + 16.577835400 -3.0662858000 + 10.147624100 7.7959203000 + 5.9691905000 -7.0482833000 + 1 s + 3.6538607000 -3.2757558000 + 1 s + 2.1445411000 4.1629636000 + 1 s + 1.2614947000 2.2725427000 + 1 s + 0.71469330000 0.98345600000 + 1 s + 0.42040780000 0.37950780000 + 1 s + 0.21995510000 0.15453220000 + 1 s + 0.96208100000E-01 0.97466000000E-02 + 1 p + 7.5722886000 0.18955100000E-01 + 1 p + 2.6998544000 -0.60933500000E-01 + 1 p + 0.96357290000 0.82321400000E-01 + 1 p + 0.34410240000 -0.38023700000E-01 + 1 p + 0.12290710000 -0.58157000000E-02 + 1 d + 6.8027810000 -0.15979500000E-01 + 1 d + 2.9625600000 0.46439800000E-01 + 1 d + 1.3082794000 -0.26572400000E-01 + 1 d + 0.58264810000 -0.16625000000E-01 + 1 d + 0.26022160000 -0.55737000000E-02 + 2 f + 1.9754530000 -0.12460000000E-01 + 0.81575660000 0.10663000000E-01 + 1 f + 0.34081280000 0.15514000000E-02 + 1 g + 2.3463119000 0.98587000000E-02 + 1 g + 0.89569400000 0.82940000000E-03 + 1 g + 0.34421270000 0.27240000000E-03 +* +n def2-QZVPP +# n (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2542.9401785 0.90466800000E-01 + 1029.5472946 0.14556750000 + 424.90535460 0.45940900000 + 178.45737080 1.1392859000 + 76.136274200 2.1795891000 + 32.933865300 2.7604305000 + 14.415543600 1.2837451000 + 1 s + 6.3718891000 -0.17026420000 + 1 s + 2.8381742000 0.50447200000E-01 + 1 s + 1.2711793000 0.66345880000 + 1 s + 0.57124070000 0.41165590000 + 1 s + 0.25698870000 0.48916700000E-01 + 2 p + 17.897599000 -0.33065600000E-01 + 6.5346319000 0.41582000000E-02 + 1 p + 2.3523645000 0.52582400000E-01 + 1 p + 0.83973770000 0.17058000000E-02 + 1 p + 0.29893350000 0.12296000000E-01 + 2 d + 7.6909870000 0.35820000000E-02 + 2.3044972000 0.18040300000E-01 + 1 d + 0.84039870000 0.19444100000E-01 + 1 d + 0.33037970000 0.23610000000E-03 + 2 f + 2.3331076000 0.67248000000E-02 + 0.84461370000 0.54427000000E-02 + 1 g + 1.4037700000 -0.23051000000E-02 +* +$end diff --git a/tests/data/calculator/turbomole/basis b/tests/data/calculator/turbomole/basis new file mode 100644 index 0000000..a9a0b03 --- /dev/null +++ b/tests/data/calculator/turbomole/basis @@ -0,0 +1,200 @@ +$basis +* +cl def2-QZVPP +# cl (20s14p4d2f1g) / [9s6p4d2f1g] {*31111111/821111/1111/11/1} +* + 10 s + 1467459.0095 0.11478257194E-04 + 219756.16433 0.89234299775E-04 + 50010.770301 0.46911086186E-03 + 14164.823918 0.19762446133E-02 + 4620.7465525 0.71419937783E-02 + 1667.8991635 0.22753219445E-01 + 650.29199265 0.63959782953E-01 + 269.38037376 0.15331059238 + 117.06752106 0.28986952417 + 52.811766843 0.36348071452 + 3 s + 461.42769988 0.18019457578E-01 + 142.12665355 0.16489442314 + 54.437838768 0.63891587584 + 1 s + 24.160770219 1.0000000000 + 1 s + 9.7083540306 1.0000000000 + 1 s + 4.5640696733 1.0000000000 + 1 s + 2.1194744832 1.0000000000 + 1 s + 0.75722365394 1.0000000000 + 1 s + 0.33747224597 1.0000000000 + 1 s + 0.13860775149 1.0000000000 + 8 p + 2501.9457890 0.24242618410E-03 + 592.88059285 0.21079961749E-02 + 192.18089186 0.11432693869E-01 + 72.875710488 0.44956698060E-01 + 30.436358370 0.13197476145 + 13.490178902 0.27493639225 + 6.1478071413 0.38347236372 + 2.8450944820 0.28871943885 + 2 p + 105.39397936 -0.34311760144E-01 + 6.7369738513 0.64060818902 + 1 p + 1.2421095772 1.0000000000 + 1 p + 0.55669714254 1.0000000000 + 1 p + 0.23387801464 1.0000000000 + 1 p + 0.93164490890E-01 1.0000000000 + 1 d + 5.1910000000 1.0000000000 + 1 d + 1.2760000000 1.0000000000 + 1 d + 0.58300000000 1.0000000000 + 1 d + 0.24300000000 1.0000000000 + 1 f + 0.42300000000 1.0000000000 + 1 f + 1.0890000000 1.0000000000 + 1 g + 0.82700000000 1.0000000000 +* +au def2-QZVPP +# au (9s8p6d4f2g) / [7s5p4d4f2g] {3111111/41111/3111/1111/11} +* + 3 s + 24.200000000 1.4645004443 + 22.000000000 -3.9770190496 + 20.000000000 2.7298033533 + 1 s + 5.4043553001 1.0000000000 + 1 s + 1.4532546773 1.0000000000 + 1 s + 0.68294298420 1.0000000000 + 1 s + 0.19002755303 1.0000000000 + 1 s + 0.88155981740E-01 1.0000000000 + 1 s + 0.37739555187E-01 1.0000000000 + 4 p + 15.500000000 0.15001711880 + 14.000000000 -0.23609813183 + 6.4227368205 0.31458896948 + 1.6595601681 -0.57279670446 + 1 p + 0.79402913993 1.0000000000 + 1 p + 0.35125155397 1.0000000000 + 1 p + 0.81000000000E-01 1.0000000000 + 1 p + 0.25000000000E-01 1.0000000000 + 3 d + 8.6000000000 0.15361654684 + 7.8531899379 -0.20443530663 + 1.7650856798 0.30781811607 + 1 d + 0.79482263260 1.0000000000 + 1 d + 0.33085396360 1.0000000000 + 1 d + 0.12398535801 1.0000000000 + 1 f + 1.7607400000 1.0000000000 + 1 f + 0.72482000000 1.0000000000 + 1 f + 0.29838000000 1.0000000000 + 1 f + 0.12283000000 1.0000000000 + 1 g + 1.6991700000 1.0000000000 + 1 g + 0.65941000000 1.0000000000 +* +n def2-QZVPP +# n (15s8p3d2f1g) / [7s4p3d2f1g] {8211111/5111/111/11/1} +* + 8 s + 90726.889210 0.39257887368E-04 + 13590.528801 0.30513316455E-03 + 3092.9883781 0.16000560446E-02 + 875.99876362 0.66982937306E-02 + 285.74469982 0.23690078765E-01 + 103.11913417 0.71455405268E-01 + 40.128556777 0.17632774876 + 16.528095704 0.32677592815 + 2 s + 69.390960983 0.80052094386E-01 + 20.428200596 0.78268063538 + 1 s + 7.1292587972 1.0000000000 + 1 s + 3.1324304893 1.0000000000 + 1 s + 0.98755778723 1.0000000000 + 1 s + 0.38765721307 1.0000000000 + 1 s + 0.14909883075 1.0000000000 + 5 p + 150.05742670 -0.86216165986E-03 + 35.491599483 -0.68571273236E-02 + 11.247864223 -0.31795688855E-01 + 4.0900305195 -0.10537396822 + 1.6220573146 -0.24519708041 + 1 p + 0.66442261530 1.0000000000 + 1 p + 0.27099770070 1.0000000000 + 1 p + 0.10688749984 1.0000000000 + 1 d + 2.8370000000 1.0000000000 + 1 d + 0.96800000000 1.0000000000 + 1 d + 0.33500000000 1.0000000000 + 1 f + 2.0270000000 1.0000000000 + 1 f + 0.68500000000 1.0000000000 + 1 g + 1.4270000000 1.0000000000 +* +$ecp +* +au def2-ecp +* + ncore = 60 lmax = 3 +# coefficient r^n exponent +f + 30.4900889 2 4.7898200 + 5.1710738 2 2.3949100 +s-f + 426.8466792 2 13.2051000 + 37.0070829 2 6.6025500 + -30.4900889 2 4.7898200 + -5.1710738 2 2.3949100 +p-f + 261.1995804 2 10.4520200 + 26.9624960 2 5.2260100 + -30.4900889 2 4.7898200 + -5.1710738 2 2.3949100 +d-f + 124.7906656 2 7.8511000 + 16.3007257 2 3.9255500 + -30.4900889 2 4.7898200 + -5.1710738 2 2.3949100 +* +$end diff --git a/tests/data/calculator/turbomole/control b/tests/data/calculator/turbomole/control new file mode 100644 index 0000000..9830aa7 --- /dev/null +++ b/tests/data/calculator/turbomole/control @@ -0,0 +1,197 @@ +$tmpdir /tmp/56815.1.default +$ladung 1 +$title +$operating system unix +$symmetry c2v +$redundant file=coord +$user-defined bonds file=coord +$coord file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +cl 1 \ + basis =cl def2-QZVPP \ + jbas =cl def2-QZVPP +au 2,5 \ + basis =au def2-QZVPP \ + ecp =au def2-ecp \ + jbas =au def2-QZVPP +n 3-4,6-7 \ + basis =n def2-QZVPP \ + jbas =n def2-QZVPP +$basis file=basis +$ecp file=basis +$rundimensions + dim(fock,dens)=186132 + natoms=7 + nshell=134 + nbf(CAO)=606 + dim(trafo[SAO<-->AO/CAO])=1639 + rhfshells=1 + nbf(AO)=474 +$scfmo file=mos +$scfiterlimit 60 +$thize 0.10000000E-04 +$thime 5 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$ricore 2000 +$rij +$jbas file=auxbasis +$dft + functional b-p + gridsize m4 +$scfconv 6 +$scfdamp start=0.700 step=0.050 min=0.050 +$disp3 bj +$last SCF energy change = -.50013682E-07 +$charge from ridft + 1.000 (not to be modified here) +$dipole from force + x 0.00000000000000 y 0.00000000000000 z -0.31148810330795 a.u. + | dipole | = 0.7917297707 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$dipgrad file=dipgrad +$hessian (projected) file=hessian +$vibrational normal modes file=vib_normal_modes +$vibrational reduced masses + 71.8141413879 31.2520859374 47.0138606931 83.9444522632 18.9677147214 + 32.4457988606 24.7891375352 21.1915167626 22.0332388198 25.3487002656 + 25.2676489004 18.6911196523 15.9859679989 14.4349636988 14.7061341498 + 21.4691215244 25.2375956511 17.1661552653 17.6519128454 14.0069264571 + 14.0069238864 +$nvibro 21 +$vibrational spectrum file=vibspectrum +$closed shells + a1 1-17 ( 2 ) + a2 1-4 ( 2 ) + b1 1-14 ( 2 ) + b2 1-6 ( 2 ) +$scfinstab dynpol nm + 1064.000000000000 +$denconv 1d-7 +$last step intense +$orbital_max_rnorm 0.57953924777416E-03 +$subenergy Etot E1 Ej Ex Ec En Disp +-951.0821039338 -2366.668629039 1008.434556026 -77.94849974351 -3.504187992799 488.6218868731 -.1723005775534E-01 +$polgrad +# cartesian derivatives of electronic polarizability + xx component + 0.00000000000000D+00 0.00000000000000D+00 0.62735260314962D+01 + -.51940653977048D+01 0.00000000000000D+00 -.99138387718820D+00 + -.29883073277872D+02 0.00000000000000D+00 -.25014013019061D+02 + 0.36552982767958D+02 0.00000000000000D+00 0.22865612505714D+02 + 0.51940653977048D+01 0.00000000000000D+00 -.99138387718820D+00 + 0.29883073277872D+02 0.00000000000000D+00 -.25014013019061D+02 + -.36552982767958D+02 0.00000000000000D+00 0.22865612505714D+02 + yy component + 0.00000000000000D+00 0.00000000000000D+00 -.18801878848000D+01 + 0.10535198177527D+01 0.00000000000000D+00 -.90550712844076D-01 + 0.44531437004988D+00 0.00000000000000D+00 0.36285453239549D+00 + 0.83690876279481D+00 0.00000000000000D+00 0.66791956496881D+00 + -.10535198177527D+01 0.00000000000000D+00 -.90550712844076D-01 + -.44531437004989D+00 0.00000000000000D+00 0.36285453239549D+00 + -.83690876279481D+00 0.00000000000000D+00 0.66791956496881D+00 + zz component + 0.00000000000000D+00 0.00000000000000D+00 -.10903820629266D+02 + 0.35553389036411D+01 0.00000000000000D+00 0.14079487255559D+01 + -.11142689132186D+02 0.00000000000000D+00 -.10544433930741D+02 + 0.98112393777943D+01 0.00000000000000D+00 0.14586583353177D+02 + -.35553389036411D+01 0.00000000000000D+00 0.14079487255559D+01 + 0.11142689132186D+02 0.00000000000000D+00 -.10544433930741D+02 + -.98112393777943D+01 0.00000000000000D+00 0.14586583353177D+02 + xy component + 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 + 0.00000000000000D+00 0.40111473259193D+01 0.00000000000000D+00 + 0.00000000000000D+00 -.10667013980638D+01 0.00000000000000D+00 + 0.00000000000000D+00 0.50990587391317D+01 0.00000000000000D+00 + 0.00000000000000D+00 -.40111473259193D+01 0.00000000000000D+00 + 0.00000000000000D+00 0.10667013980638D+01 0.00000000000000D+00 + 0.00000000000000D+00 -.50990587391317D+01 0.00000000000000D+00 + xz component + 0.26923723442116D+01 0.00000000000000D+00 0.00000000000000D+00 + 0.18149026569494D+00 0.00000000000000D+00 0.52058107278556D+01 + -.20060924222243D+02 0.00000000000000D+00 -.18264750632252D+02 + 0.18533124215844D+02 0.00000000000000D+00 0.18282546050471D+02 + 0.18149026569494D+00 0.00000000000000D+00 -.52058107278556D+01 + -.20060924222243D+02 0.00000000000000D+00 0.18264750632252D+02 + 0.18533124215844D+02 0.00000000000000D+00 -.18282546050471D+02 + yz component + 0.00000000000000D+00 -.42971382037096D+01 0.00000000000000D+00 + 0.00000000000000D+00 -.45740007528277D+00 0.00000000000000D+00 + 0.00000000000000D+00 -.58441397215683D+00 0.00000000000000D+00 + 0.00000000000000D+00 0.31904355487100D+01 0.00000000000000D+00 + 0.00000000000000D+00 -.45740007528277D+00 0.00000000000000D+00 + 0.00000000000000D+00 -.58441397215683D+00 0.00000000000000D+00 + 0.00000000000000D+00 0.31904355487100D+01 0.00000000000000D+00 +$raman spectrum +# mode symmetry wave selection derivative of derivative of raman +# number rule isotropic polarizability scattering +# polarizability anisotropy cross sections +# cm**(-1) a.u. a.u. bohr**2/sr +# T,T II,II + 1 0.00 - 0.000000 0.000000 0.00000D+00 0.00000D+00 + 2 0.00 - 0.000000 0.000000 0.00000D+00 0.00000D+00 + 3 0.00 - 0.000000 0.000000 0.00000D+00 0.00000D+00 + 4 0.00 - 0.000000 0.000000 0.00000D+00 0.00000D+00 + 5 0.00 - 0.000000 0.000000 0.00000D+00 0.00000D+00 + 6 0.00 - 0.000000 0.000000 0.00000D+00 0.00000D+00 + 7 a1 17.76 YES 0.003486 0.048912 0.16005D-12 0.11355D-12 + 8 a2 63.42 YES 0.000000 0.045587 0.11252D-13 0.84389D-14 + 9 b1 64.64 YES 0.000000 0.007413 0.28703D-15 0.21527D-15 + 10 a1 70.16 YES 0.002108 0.058666 0.15642D-13 0.11563D-13 + 11 b2 91.46 YES 0.000000 0.007814 0.16734D-15 0.12551D-15 + 12 a1 288.99 YES 0.006718 0.001111 0.19227D-15 0.34963D-18 + 13 b1 295.89 YES 0.000000 0.023503 0.20099D-15 0.15075D-15 + 14 a2 307.85 YES 0.000000 0.050457 0.87032D-15 0.65274D-15 + 15 b2 310.48 YES 0.000000 0.032772 0.36227D-15 0.27171D-15 + 16 a1 333.17 YES -0.012149 0.062669 0.16887D-14 0.89013D-15 + 17 b1 333.34 YES 0.000000 0.027100 0.22175D-15 0.16632D-15 + 18 a1 373.70 YES -0.013964 0.036762 0.89820D-15 0.25680D-15 + 19 b1 374.00 YES 0.000000 0.003836 0.37240D-17 0.27930D-17 + 20 b1 2302.08 YES 0.000000 0.575274 0.43463D-14 0.32597D-14 + 21 a1 2303.93 YES -0.238371 0.443274 0.10955D-13 0.19318D-14 +# the polarizability anisotropy is commonly referred to as GAMMA, and +# is defined as GAMMA**2 = sum(i *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 10.62 seconds + total wall-time : 10.65 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2019-03-19 09:52:19.046 + +fine, there is no data group "$actual step" +next step = relax + + statpt (compute-1-1.local) : TURBOMOLE V7.2 ( 21287 ) 3 Jul 2017 at 09:33:16 + Copyright (C) 2017 TURBOMOLE GmbH, Karlsruhe + + + 2019-03-19 09:52:19.113 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -4.21959491 cl 17.000 0 + 3.20948079 0.00000000 -1.34617751 au 79.000 0 + 6.05735731 0.00000000 1.05663657 n 7.000 0 + 7.65838130 0.00000000 2.39933840 n 7.000 0 + -3.20948079 0.00000000 -1.34617751 au 79.000 0 + -6.05735731 0.00000000 1.05663657 n 7.000 0 + -7.65838130 0.00000000 2.39933840 n 7.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -1.20122182 + center of nuclear charge: 0.00000000 0.00000000 -1.16278577 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-07 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-04 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + keyword $statp missing in file + + Keyword $statpt not found - using default options + actual coordinates : + 0.000000000000 0.000000000000 -4.219594911381 + 3.209480786302 0.000000000000 -1.346177510630 + 6.057357309283 0.000000000000 1.056636570363 + 7.658381298873 0.000000000000 2.399338395957 + -3.209480786302 0.000000000000 -1.346177510630 + -6.057357309283 0.000000000000 1.056636570363 + -7.658381298873 0.000000000000 2.399338395957 + actual gradients : + -0.000000000000 0.000000000000 0.000017588241 + -0.000006867513 0.000000000000 -0.000014138695 + -0.000019614085 0.000000000000 -0.000044594356 + 0.000007215148 0.000000000000 0.000011506779 + 0.000006867513 0.000000000000 -0.000014138695 + 0.000019614085 0.000000000000 -0.000044594356 + -0.000007215148 0.000000000000 0.000011506779 + Number of symmetry restricted degrees of freedom: 7 + Constituted by: 1 translational degrees of freedom + 0 rotational degrees of freedom + 6 internal degrees of freedom + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 cl 0.00000000000000 0.00000000000000 -4.21959491138133 + 2 au 3.20948078630165 0.00000000000000 -1.34617751062959 + 3 n 6.05735730928326 0.00000000000000 1.05663657036349 + 4 n 7.65838129887256 0.00000000000000 2.39933839595680 + 5 au -3.20948078630165 0.00000000000000 -1.34617751062959 + 6 n -6.05735730928326 0.00000000000000 1.05663657036349 + 7 n -7.65838129887256 0.00000000000000 2.39933839595680 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 cl -0.00000000000001 0.00000000000000 0.00001758824062 + 2 au -0.00000686751309 0.00000000000000 -0.00001413869455 + 3 n -0.00001961408520 0.00000000000000 -0.00004459435636 + 4 n 0.00000721514764 0.00000000000000 0.00001150677894 + 5 au 0.00000686751309 0.00000000000000 -0.00001413869455 + 6 n 0.00001961408519 0.00000000000000 -0.00004459435636 + 7 n -0.00000721514764 0.00000000000000 0.00001150677894 + ************************************************************************* + + norm of actual CARTESIAN gradient: 7.69360E-05 + norm of actual INTERNAL gradient: 6.97046E-05 + + ENERGY = -951.0821038698 a.u.; # of cycle = 19 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 0 + Number of structures for GDIIS interpolation: 5 + GDIIS step: 0.001007 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 1.007122E-03 + Iteration 2 residual norm 1.019595E-07 + Iteration 3 residual norm 1.735891E-15 + Transformation converged + Residual norm: 1.735891E-15 after 3 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000001 0.0000001 + RMS of displacement yes 0.0004112 0.0005000 + RMS of gradient yes 0.0000285 0.0005000 + MAX displacement yes 0.0009469 0.0010000 + MAX gradient yes 0.0000372 0.0001000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.07 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2019-03-19 09:52:19.159 + +fine, there is no data group "$actual step" +next step = ridft + operating system is UNIX ! + + ridft (compute-1-1.local) : TURBOMOLE V7.2 ( 21285 ) 30 Jun 2017 at 11:51:10 + Copyright (C) 2017 TURBOMOLE GmbH, Karlsruhe + + + 2019-03-19 09:52:19.223 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138, 184105 (2013) + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 2000 + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -4.21900803 cl 17.000 0 + 3.20995422 0.00000000 -1.34590515 au 79.000 0 + 6.05830202 0.00000000 1.05651158 n 7.000 0 + 7.65957070 0.00000000 2.39889759 n 7.000 0 + -3.20995422 0.00000000 -1.34590515 au 79.000 0 + -6.05830202 0.00000000 1.05651158 n 7.000 0 + -7.65957070 0.00000000 2.39889759 n 7.000 0 + + center of nuclear mass : -0.00000000 0.00000000 -1.20099058 + center of nuclear charge: 0.00000000 0.00000000 -1.16256366 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + cl 1 105 70 def2-QZVPP [9s6p4d2f1g|20s14p4d2f1g] + au 2 109 88 def2-QZVPP [7s5p4d4f2g|9s8p6d4f2g] + n 4 77 57 def2-QZVPP [7s4p3d2f1g|15s8p3d2f1g] + --------------------------------------------------------------------------- + total: 7 631 474 + --------------------------------------------------------------------------- + + total number of primitive shells : 99 + total number of contracted shells : 134 + total number of cartesian basis functions : 606 + total number of SCF-basis functions : 474 + + + integral neglect threshold : 0.55E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + number of unique ecp types : 1 + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + cl 1 77 51 def2-QZVPP [8s4p3d1f1g|14s5p5d2f1g] + au 2 99 89 def2-QZVPP [8s5p5d2f3g|11s5p5d3f3g] + n 4 70 49 def2-QZVPP [6s4p3d1f1g|12s5p4d2f1g] + --------------------------------------------------------------------------- + total: 7 555 425 + --------------------------------------------------------------------------- + + total number of primitive shells : 78 + total number of contracted shells : 123 + total number of cartesian basis functions : 543 + total number of SCF-basis functions : 425 + + + symmetry group of the molecule : c2v + + the group has the following generators : + c2(z) + mirror plane sigma(xz) + + 4 symmetry operations found + + there are 4 real representations : a1 a2 b1 b2 + + maximum number of shells which are related by symmetry : 2 + + + mo occupation : + irrep mo's occupied + a1 159 17 + a2 81 4 + b1 145 14 + b2 89 6 + + number of basis functions : 474 + number of occupied orbitals : 41 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 4 + i.e. gridpoints : 434 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 6 + integration cells : 4 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 12.165751258 + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 5804 + direct contribution: 0 + memory contribution: 3241 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 279 MByte + **************************************** + + + ------------------------ + nuclear repulsion energy : 488.621886873 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 4 C6 for element 7 +Z= 7 CN= 0.000 C6(AA)= 25.27 +Z= 7 CN= 0.994 C6(AA)= 22.12 +Z= 7 CN= 2.014 C6(AA)= 19.68 +Z= 7 CN= 2.990 C6(AA)= 15.58 + 2 C6 for element 17 +Z= 17 CN= 0.000 C6(AA)= 92.35 +Z= 17 CN= 0.997 C6(AA)= 90.40 + 2 C6 for element 79 +Z= 79 CN= 0.000 C6(AA)= 342.35 +Z= 79 CN= 0.985 C6(AA)= 317.16 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -4.21901 cl 0.674 1.959 90.4 3771.7 192779.2 + 2 3.20995 0.00000 -1.34591 au 1.032 2.138 317.2 30985.0 3708224.6 + 3 6.05830 0.00000 1.05651 n 0.490 1.981 19.7 433.5 11715.6 + 4 7.65957 0.00000 2.39890 n 0.490 1.038 22.1 487.7 13181.0 + 5 -3.20995 0.00000 -1.34591 au 1.032 2.138 317.2 30985.0 3708224.6 + 6 -6.05830 0.00000 1.05651 n 0.490 1.981 19.7 433.5 11715.6 + 7 -7.65957 0.00000 2.39890 n 0.490 1.038 22.1 487.7 13181.0 + +molecular C6(AA) [au] = 3990.71 + + DFT-D V3(BJ) + DF b-p + parameters + s6 : 1.0000 + s8 : 3.2822 + a1 : 0.3946 + a2 : 4.8516 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -10.8120 -0.01723006 + + E6 /kcal : -2.7737 + E8 /kcal : -8.0383 + % E8 : 74.35 + nuclear repulsion energy = 488.621886873 + empirical dispersive energy correction = -0.017230058 + nuclear repulsion + dispersion correction = 488.604656815 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.551479E-11 + + + ---------------- + -ecp- integrals + ---------------- + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-05 + and increment of one-electron energy < .1000000D-02 + + MOs are in ASCII format ! + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=6 + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 9170 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -951.08237340079 -2366.6707083 926.98367804 0.000D+00 0.550D-10 + Exc = -81.4529980331 Coul = 1008.43667608 + N = 82.000218010 + current damping = 0.700 + + max. resid. norm for Fia-block= 1.900D-04 for orbital 14a1 + max. resid. fock norm = 4.704D-02 for orbital 145b1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -951.08237344766 -2366.6680991 926.98106880 0.297D-03 0.349D-10 + Exc = -81.4529418646 Coul = 1008.43401066 + N = 82.000218009 + current damping = 0.700 + + Norm of current diis error: 0.13582E-02 + max. resid. norm for Fia-block= 8.542D-05 for orbital 12a1 + max. resid. fock norm = 1.937D-02 for orbital 145b1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -951.08237341991 -2366.6720411 926.98501082 0.274D-03 0.315D-10 + Exc = -81.4530577930 Coul = 1008.43806862 + N = 82.000218015 + current damping = 0.750 + + Norm of current diis error: 0.15919E-02 + max. resid. norm for Fia-block= 3.335D-05 for orbital 14a1 + max. resid. fock norm = 7.975D-03 for orbital 145b1 + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 26614 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -951.08210388377 -2366.6709005 926.98413982 0.419D-04 0.280D-10 + Exc = -81.4527433402 Coul = 1008.43688316 + N = 81.999995762 + current damping = 0.800 + + Norm of current diis error: 0.76958E-03 + max. resid. norm for Fia-block= 1.574D-05 for orbital 12a1 + max. resid. fock norm = 3.418D-03 for orbital 145b1 + + End of SCF iterations + + convergence criteria satisfied after 4 iterations + + + ------------------------------------------ + | total energy = -951.08210388377 | + ------------------------------------------ + : kinetic energy = 769.25279623616 : + : potential energy = -1720.33490011993 : + : virial theorem = 1.80881849537 : + : wavefunction norm = 0.99999999992 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 13a1 14a1 15a1 16a1 17a1 + eigenvalues H -0.59950 -0.55921 -0.49551 -0.47943 -0.45501 + eV -16.3134 -15.2171 -13.4835 -13.0460 -12.3816 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 18a1 19a1 20a1 21a1 22a1 + eigenvalues H -0.27691 -0.25174 -0.18099 -0.10329 -0.07744 + eV -7.5352 -6.8502 -4.9250 -2.8108 -2.1073 + + irrep 1a2 2a2 3a2 4a2 5a2 + eigenvalues H -2.43844 -0.62704 -0.49657 -0.47398 -0.27098 + eV -66.3538 -17.0628 -13.5123 -12.8978 -7.3737 + occupation 2.0000 2.0000 2.0000 2.0000 + + irrep 6a2 7a2 8a2 9a2 10a2 + eigenvalues H -0.14634 -0.03348 0.05656 0.09525 0.12759 + eV -3.9822 -0.9110 1.5391 2.5918 3.4720 + + irrep 10b1 11b1 12b1 13b1 14b1 + eigenvalues H -0.60752 -0.56694 -0.48613 -0.47347 -0.44437 + eV -16.5317 -15.4274 -13.2285 -12.8839 -12.0920 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 15b1 16b1 17b1 18b1 19b1 + eigenvalues H -0.26645 -0.22904 -0.12155 -0.09393 -0.02406 + eV -7.2504 -6.2326 -3.3077 -2.5560 -0.6546 + + irrep 2b2 3b2 4b2 5b2 6b2 + eigenvalues H -2.43846 -0.62758 -0.54047 -0.47938 -0.44623 + eV -66.3544 -17.0775 -14.7070 -13.0446 -12.1428 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 7b2 8b2 9b2 10b2 11b2 + eigenvalues H -0.26953 -0.16771 -0.05147 0.02855 0.04869 + eV -7.3344 -4.5637 -1.4005 0.7768 1.3248 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 83.000000 -82.000000 1.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z -74.491804 74.180934 -0.310870 + + | dipole moment | = 0.3109 a.u. = 0.7902 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 1726.753285 -1755.364612 -28.611327 + yy 0.000000 -56.066180 -56.066180 + zz 467.628964 -519.336389 -51.707425 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -45.461644 + anisotropy= 25.555796 + + ============================================================================== + + + + ------------------------------------------------------------------------ + total cpu-time : 6.85 seconds + total wall-time : 6.95 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2019-03-19 09:52:26.143 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = 0.6520E-07 threshold = 0.1000E-06 + geom. gradient : actual value = 0.3722E-04 threshold = 0.1000E-03 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 19 + diff --git a/tests/data/calculator/turbomole/ridft.out b/tests/data/calculator/turbomole/ridft.out new file mode 100644 index 0000000..03ab8f3 --- /dev/null +++ b/tests/data/calculator/turbomole/ridft.out @@ -0,0 +1,469 @@ + operating system is UNIX ! + + ridft (compute-1-1.local) : TURBOMOLE V7.2 ( 21285 ) 30 Jun 2017 at 11:51:10 + Copyright (C) 2017 TURBOMOLE GmbH, Karlsruhe + + + 2019-03-19 10:30:37.313 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138, 184105 (2013) + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 2000 + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -4.21900803 cl 17.000 0 + 3.20995422 0.00000000 -1.34590515 au 79.000 0 + 6.05830202 0.00000000 1.05651158 n 7.000 0 + 7.65957070 0.00000000 2.39889759 n 7.000 0 + -3.20995422 0.00000000 -1.34590515 au 79.000 0 + -6.05830202 0.00000000 1.05651158 n 7.000 0 + -7.65957070 0.00000000 2.39889759 n 7.000 0 + + center of nuclear mass : -0.00000000 0.00000000 -1.20099058 + center of nuclear charge: 0.00000000 0.00000000 -1.16256366 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + cl 1 105 70 def2-QZVPP [9s6p4d2f1g|20s14p4d2f1g] + au 2 109 88 def2-QZVPP [7s5p4d4f2g|9s8p6d4f2g] + n 4 77 57 def2-QZVPP [7s4p3d2f1g|15s8p3d2f1g] + --------------------------------------------------------------------------- + total: 7 631 474 + --------------------------------------------------------------------------- + + total number of primitive shells : 99 + total number of contracted shells : 134 + total number of cartesian basis functions : 606 + total number of SCF-basis functions : 474 + + + integral neglect threshold : 0.55E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + number of unique ecp types : 1 + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + cl 1 77 51 def2-QZVPP [8s4p3d1f1g|14s5p5d2f1g] + au 2 99 89 def2-QZVPP [8s5p5d2f3g|11s5p5d3f3g] + n 4 70 49 def2-QZVPP [6s4p3d1f1g|12s5p4d2f1g] + --------------------------------------------------------------------------- + total: 7 555 425 + --------------------------------------------------------------------------- + + total number of primitive shells : 78 + total number of contracted shells : 123 + total number of cartesian basis functions : 543 + total number of SCF-basis functions : 425 + + + symmetry group of the molecule : c2v + + the group has the following generators : + c2(z) + mirror plane sigma(xz) + + 4 symmetry operations found + + there are 4 real representations : a1 a2 b1 b2 + + maximum number of shells which are related by symmetry : 2 + + + mo occupation : + irrep mo's occupied + a1 159 17 + a2 81 4 + b1 145 14 + b2 89 6 + + number of basis functions : 474 + number of occupied orbitals : 41 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 4 + i.e. gridpoints : 434 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 6 + integration cells : 4 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 12.165751258 + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 5804 + direct contribution: 0 + memory contribution: 3241 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 279 MByte + **************************************** + + + ------------------------ + nuclear repulsion energy : 488.621886873 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 4 C6 for element 7 +Z= 7 CN= 0.000 C6(AA)= 25.27 +Z= 7 CN= 0.994 C6(AA)= 22.12 +Z= 7 CN= 2.014 C6(AA)= 19.68 +Z= 7 CN= 2.990 C6(AA)= 15.58 + 2 C6 for element 17 +Z= 17 CN= 0.000 C6(AA)= 92.35 +Z= 17 CN= 0.997 C6(AA)= 90.40 + 2 C6 for element 79 +Z= 79 CN= 0.000 C6(AA)= 342.35 +Z= 79 CN= 0.985 C6(AA)= 317.16 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -4.21901 cl 0.674 1.959 90.4 3771.7 192779.2 + 2 3.20995 0.00000 -1.34591 au 1.032 2.138 317.2 30985.0 3708224.6 + 3 6.05830 0.00000 1.05651 n 0.490 1.981 19.7 433.5 11715.6 + 4 7.65957 0.00000 2.39890 n 0.490 1.038 22.1 487.7 13181.0 + 5 -3.20995 0.00000 -1.34591 au 1.032 2.138 317.2 30985.0 3708224.6 + 6 -6.05830 0.00000 1.05651 n 0.490 1.981 19.7 433.5 11715.6 + 7 -7.65957 0.00000 2.39890 n 0.490 1.038 22.1 487.7 13181.0 + +molecular C6(AA) [au] = 3990.71 + + DFT-D V3(BJ) + DF b-p + parameters + s6 : 1.0000 + s8 : 3.2822 + a1 : 0.3946 + a2 : 4.8516 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -10.8120 -0.01723006 + + E6 /kcal : -2.7737 + E8 /kcal : -8.0383 + % E8 : 74.35 + nuclear repulsion energy = 488.621886873 + empirical dispersive energy correction = -0.017230058 + nuclear repulsion + dispersion correction = 488.604656815 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.551479E-11 + + + ---------------- + -ecp- integrals + ---------------- + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-05 + and increment of one-electron energy < .1000000D-02 + + MOs are in ASCII format ! + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + reading orbital data $scfmo from file mos + orbital characterization : scfdump=6 + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 9170 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -951.08237351404 -2366.6709007 926.98387038 0.000D+00 0.550D-10 + Exc = -81.4530129367 Coul = 1008.43688331 + N = 82.000218021 + current damping = 0.700 + + max. resid. norm for Fia-block= 5.042D-05 for orbital 12a1 + max. resid. fock norm = 3.418D-03 for orbital 145b1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -951.08237348070 -2366.6676036 926.98057326 0.136D-05 0.349D-10 + Exc = -81.4529219867 Coul = 1008.43349525 + N = 82.000218017 + current damping = 0.700 + + Norm of current diis error: 0.13345E-02 + max. resid. norm for Fia-block= 1.668D-05 for orbital 12a1 + max. resid. fock norm = 1.407D-03 for orbital 145b1 + + ENERGY & DENSITY CONVERGED ! + + Overall gridpoints after grid construction = 26614 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -951.08210393381 -2366.6686290 926.98186829 0.447D-06 0.324D-10 + Exc = -81.4526877363 Coul = 1008.43455603 + N = 81.999995768 + current damping = 0.750 + + Norm of current diis error: 0.65220E-03 + max. resid. norm for Fia-block= 8.722D-06 for orbital 12a1 + max. resid. fock norm = 5.795D-04 for orbital 145b1 + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ------------------------------------------ + | total energy = -951.08210393381 | + ------------------------------------------ + : kinetic energy = 769.25248571297 : + : potential energy = -1720.33458964678 : + : virial theorem = 1.80881816883 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 13a1 14a1 15a1 16a1 17a1 + eigenvalues H -0.59950 -0.55921 -0.49551 -0.47943 -0.45501 + eV -16.3134 -15.2171 -13.4835 -13.0460 -12.3816 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 18a1 19a1 20a1 21a1 22a1 + eigenvalues H -0.27691 -0.25174 -0.18099 -0.10329 -0.07744 + eV -7.5352 -6.8502 -4.9250 -2.8108 -2.1073 + + irrep 1a2 2a2 3a2 4a2 5a2 + eigenvalues H -2.43844 -0.62704 -0.49657 -0.47398 -0.27098 + eV -66.3539 -17.0628 -13.5124 -12.8979 -7.3737 + occupation 2.0000 2.0000 2.0000 2.0000 + + irrep 6a2 7a2 8a2 9a2 10a2 + eigenvalues H -0.14634 -0.03348 0.05656 0.09525 0.12759 + eV -3.9822 -0.9110 1.5391 2.5918 3.4720 + + irrep 10b1 11b1 12b1 13b1 14b1 + eigenvalues H -0.60752 -0.56694 -0.48613 -0.47347 -0.44437 + eV -16.5317 -15.4274 -13.2285 -12.8839 -12.0920 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 15b1 16b1 17b1 18b1 19b1 + eigenvalues H -0.26645 -0.22904 -0.12155 -0.09393 -0.02406 + eV -7.2504 -6.2326 -3.3077 -2.5560 -0.6546 + + irrep 2b2 3b2 4b2 5b2 6b2 + eigenvalues H -2.43846 -0.62758 -0.54047 -0.47938 -0.44623 + eV -66.3544 -17.0775 -14.7070 -13.0446 -12.1428 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 7b2 8b2 9b2 10b2 11b2 + eigenvalues H -0.26953 -0.16771 -0.05147 0.02855 0.04869 + eV -7.3344 -4.5637 -1.4005 0.7768 1.3248 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 83.000000 -82.000000 1.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 0.000000 0.000000 + z -74.491804 74.180316 -0.311488 + + | dipole moment | = 0.3115 a.u. = 0.7917 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 1726.753285 -1755.379036 -28.625751 + yy 0.000000 -56.066423 -56.066423 + zz 467.628964 -519.339703 -51.710739 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -45.467637 + anisotropy= 25.542897 + + ============================================================================== + + + + ------------------------------------------------------------------------ + total cpu-time : 6.03 seconds + total wall-time : 6.11 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2019-03-19 10:30:43.387 + diff --git a/tests/data/calculator/turbomole/vib_normal_modes b/tests/data/calculator/turbomole/vib_normal_modes new file mode 100644 index 0000000..6c67ca9 --- /dev/null +++ b/tests/data/calculator/turbomole/vib_normal_modes @@ -0,0 +1,107 @@ +$vibrational normal modes + 1 1 0.4017933788 0.0112069541 0.0531646733 0.0021192264 0.0144547723 + 1 2 0.1746816095 0.0000000000 -0.0000000000 -0.0531810057 -0.0000000000 + 1 3 -0.0000000000 0.0000000000 0.2473802835 0.0000000000 0.0000000000 + 1 4 -0.0000000000 0.6957767154 -0.0000000000 0.1784605990 0.0006394290 + 1 5 -0.0000000000 + 2 1 -0.0007586826 -0.2505229121 0.1222823881 0.6057590069 0.3411628300 + 2 2 -0.0593414160 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 + 2 3 -0.6031700194 0.0000000000 -0.0000000000 0.0000000000 0.1128198336 + 2 4 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 + 2 5 0.0000000000 + 3 1 0.0627779325 -0.0308102029 0.2599921746 -0.0179552588 -0.0552618876 + 3 2 -0.1098904977 0.2040122773 0.0000000000 0.0000000000 -0.0873896372 + 3 3 0.0000000000 -0.4026279673 0.0000000000 0.0000000000 0.0000000000 + 3 4 0.5547842988 0.0000000000 -0.1409096673 -0.0000000000 -0.0000000000 + 3 5 -0.0010311194 + 4 1 0.3782453935 0.0227638528 -0.0443583206 0.0088542391 0.0138499561 + 4 2 0.0060992777 0.1634159242 0.0000000000 0.0498214435 -0.1640756749 + 4 3 -0.0000000000 0.0560483215 -0.0011645491 -0.0000000000 -0.0000000000 + 4 4 -0.0073163323 -0.0460848946 0.0626398567 -0.0701386362 0.0005969823 + 4 5 -0.0005640637 + 5 1 -0.0216555417 0.1464689083 0.0504563035 0.4906422702 0.0046270731 + 5 2 -0.0008048270 0.0000000000 -0.1401234618 0.0000000000 -0.0000000000 + 5 3 0.0972178120 0.0000000000 -0.0000000000 0.0342104386 -0.0341382769 + 5 4 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 + 5 5 -0.0000000000 + 6 1 0.0890867555 -0.0437220676 0.3689490614 -0.0254799049 -0.0545861609 + 6 2 0.0784569404 0.0179450380 -0.0000000000 -0.1388772832 0.0602235241 + 6 3 -0.0000000000 0.0126166702 -0.0426722185 -0.0000000000 -0.0000000000 + 6 4 -0.0479680030 -0.0139752423 0.0595539602 -0.0563524848 0.0004883734 + 6 5 -0.0004809922 + 7 1 0.3585551574 0.0324274423 -0.1259046075 0.0144858882 0.0133442238 + 7 2 -0.1348650495 0.3374712697 -0.0000000000 -0.1711190341 0.0438482518 + 7 3 0.0000000000 -0.2928767461 -0.4392131748 -0.0000000000 -0.0000000000 + 7 4 -0.4491353967 0.0460304665 -0.3288742568 0.3929413322 -0.3877925257 + 7 5 0.3878829650 + 8 1 -0.0403557878 0.4885448956 -0.0065063084 0.3989467443 -0.2745824886 + 8 2 0.0477605186 0.0000000000 0.2082871805 -0.0000000000 0.0000000000 + 8 3 -0.0505219927 -0.0000000000 0.0000000000 -0.6379829952 0.6353290305 + 8 4 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 + 8 5 -0.0000000000 + 9 1 0.1124318479 -0.0551793903 0.4656317824 -0.0321568877 -0.0539865558 + 9 2 0.2455867416 -0.1901537473 0.0000000000 0.1211558900 -0.1836767565 + 9 3 -0.0000000000 0.4903241150 0.4255735852 -0.0000000000 0.0000000000 + 9 4 0.2522534076 -0.4175989312 -0.3580697044 0.2787686228 -0.3249639039 + 9 5 0.3252393775 +10 1 0.3475529457 0.0378271163 -0.1714698058 0.0176326557 0.0130616385 +10 2 -0.2136309597 0.4466167494 -0.0000000000 -0.4621933542 0.3529631466 +10 3 0.0000000000 0.2538220357 0.1425119273 -0.0000000000 -0.0000000000 +10 4 -0.0099368618 -0.2785152236 -0.3944370875 0.3675322530 0.3785881852 +10 5 -0.3783754531 +11 1 -0.0508773629 0.6802833530 -0.0381519302 0.3479802472 -0.4304653025 +11 2 0.0748745712 0.0000000000 0.6610460392 -0.0000000000 0.0000000000 +11 3 -0.5532532775 0.0000000000 -0.0000000000 0.3029972668 -0.2980393324 +11 4 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 +11 5 0.0000000000 +12 1 0.1255558650 -0.0616204058 0.5199843491 -0.0359105176 -0.0536494731 +12 2 0.3395428650 -0.3203917607 0.0000000000 0.4682239251 -0.5526219529 +12 3 -0.0000000000 -0.1581916980 -0.2706445722 -0.0000000000 -0.0000000000 +12 4 -0.2798206665 -0.0393682018 -0.3010797255 0.3298273547 0.3173099508 +12 5 -0.3171704403 +13 1 0.3782453935 0.0227638528 -0.0443583206 0.0088542391 0.0138499561 +13 2 0.0060992777 -0.1634159242 0.0000000000 0.0498214435 0.1640756749 +13 3 0.0000000000 -0.0560483215 -0.0011645491 0.0000000000 0.0000000000 +13 4 0.0073163323 -0.0460848946 -0.0626398567 -0.0701386362 0.0005969823 +13 5 0.0005640637 +14 1 0.0262918095 -0.2491019703 -0.0705659471 0.3123385086 -0.0810899103 +14 2 0.0141046729 -0.0000000000 0.1401234618 -0.0000000000 0.0000000000 +14 3 0.0972178120 -0.0000000000 0.0000000000 -0.0342104386 -0.0341382769 +14 4 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +14 5 0.0000000000 +15 1 0.0364691096 -0.0178983382 0.1510352878 -0.0104306127 -0.0559376144 +15 2 -0.2982379359 0.0179450380 0.0000000000 0.1388772832 0.0602235241 +15 3 0.0000000000 0.0126166702 0.0426722185 0.0000000000 -0.0000000000 +15 4 -0.0479680030 0.0139752423 0.0595539602 0.0563524848 -0.0004883734 +15 5 -0.0004809922 +16 1 0.3585551574 0.0324274423 -0.1259046075 0.0144858882 0.0133442238 +16 2 -0.1348650495 -0.3374712697 -0.0000000000 -0.1711190341 -0.0438482518 +16 3 0.0000000000 0.2928767461 -0.4392131748 -0.0000000000 -0.0000000000 +16 4 0.4491353967 0.0460304665 0.3288742567 0.3929413322 -0.3877925257 +16 5 -0.3878829650 +17 1 0.0501375696 -0.2580351760 -0.2349174616 0.0624254221 -0.4363603016 +17 2 0.0758999396 -0.0000000000 -0.2082871805 0.0000000000 -0.0000000000 +17 3 -0.0505219927 0.0000000000 -0.0000000000 0.6379829952 0.6353290305 +17 4 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +17 5 0.0000000000 +18 1 0.0131240172 -0.0064410154 0.0543525667 -0.0037536299 -0.0565372195 +18 2 -0.4653677370 -0.1901537473 -0.0000000000 -0.1211558900 -0.1836767565 +18 3 0.0000000000 0.4903241150 -0.4255735852 -0.0000000000 -0.0000000000 +18 4 0.2522534076 0.4175989312 -0.3580697044 -0.2787686228 0.3249639039 +18 5 0.3252393775 +19 1 0.3475529457 0.0378271163 -0.1714698058 0.0176326557 0.0130616385 +19 2 -0.2136309597 -0.4466167494 -0.0000000000 -0.4621933542 -0.3529631466 +19 3 0.0000000000 -0.2538220357 0.1425119273 0.0000000000 0.0000000000 +19 4 0.0099368618 -0.2785152236 0.3944370875 0.3675322530 0.3785881852 +19 5 0.3783754531 +20 1 0.0635342770 -0.2636251593 -0.3269343930 -0.0774869636 -0.6350025793 +20 2 0.1104515174 -0.0000000000 -0.6610460392 0.0000000000 -0.0000000000 +20 3 -0.5532532775 -0.0000000000 0.0000000000 -0.3029972668 -0.2980393324 +20 4 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 +20 5 0.0000000000 +21 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0568743022 +21 2 -0.5593238604 -0.3203917607 -0.0000000000 -0.4682239251 -0.5526219529 +21 3 0.0000000000 -0.1581916980 0.2706445722 0.0000000000 0.0000000000 +21 4 -0.2798206665 0.0393682018 -0.3010797254 -0.3298273547 -0.3173099508 +21 5 -0.3171704403 +$end diff --git a/tests/data/calculator/turbomole/vibspectrum b/tests/data/calculator/turbomole/vibspectrum new file mode 100644 index 0000000..a5f3376 --- /dev/null +++ b/tests/data/calculator/turbomole/vibspectrum @@ -0,0 +1,25 @@ +$vibrational spectrum +# mode symmetry wave number IR intensity selection rules +# cm**(-1) km/mol IR RAMAN + 1 -0.00 0.00000 - - + 2 0.00 0.00000 - - + 3 0.00 0.00000 - - + 4 0.00 0.00000 - - + 5 0.00 0.00000 - - + 6 0.00 0.00000 - - + 7 a1 17.76 0.09949 YES YES + 8 a2 63.42 0.00000 NO YES + 9 b1 64.64 0.24217 YES YES + 10 a1 70.16 0.37255 YES YES + 11 b2 91.46 0.02414 YES YES + 12 a1 288.99 1.98873 YES YES + 13 b1 295.89 2.86398 YES YES + 14 a2 307.85 0.00000 NO YES + 15 b2 310.48 1.09445 YES YES + 16 a1 333.17 0.14492 YES YES + 17 b1 333.34 10.84724 YES YES + 18 a1 373.70 4.59709 YES YES + 19 b1 374.00 6.82206 YES YES + 20 b1 2302.08 81.89913 YES YES + 21 a1 2303.93 22.12199 YES YES +$end From 467d002ae66075e22816b7b0ae18dbdb9bed4d2c Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" <64498081+galjos@users.noreply.github.com> Date: Wed, 8 Jul 2026 14:17:48 +0200 Subject: [PATCH 2/2] Use the readable multi-file description in the no-energy error Review nit: the 'No energy' TSValueError used the raw output_file (a Python list repr for the Turbomole multi-file case) instead of _describe_source's clean comma-joined format. --- ThermoScreening/thermo/api.py | 6 +++--- tests/calculator/test_qm.py | 8 ++++++++ 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/ThermoScreening/thermo/api.py b/ThermoScreening/thermo/api.py index d89784c..f74418a 100644 --- a/ThermoScreening/thermo/api.py +++ b/ThermoScreening/thermo/api.py @@ -20,7 +20,7 @@ from ..calculator import Geoopt, Hessian, Modes from ..calculator.dftbplus import _spin_kwargs, _solvation_kwargs, _dispersion_kwargs, SPIN_CONSTANTS_3OB from ..calculator.orca import read_orca_hess -from ..calculator.qm import read_cclib +from ..calculator.qm import read_cclib, _describe_source from ..calculator.xtb import optimise_and_frequencies, xtb_calculator from ..calculator.xtb_cli import run_xtb @@ -581,8 +581,8 @@ def cclib_thermo( energy = file_energy if energy is None: raise TSValueError( - f"No energy for '{output_file}': cclib parsed none, so pass energy=... " - "explicitly." + f"No energy for '{_describe_source(output_file)}': cclib parsed none, " + "so pass energy=... explicitly." ) return run_thermo( diff --git a/tests/calculator/test_qm.py b/tests/calculator/test_qm.py index 781d62f..8c2f034 100644 --- a/tests/calculator/test_qm.py +++ b/tests/calculator/test_qm.py @@ -120,6 +120,14 @@ def test_cclib_thermo_requires_energy(monkeypatch, tmp_path): cclib_thermo(str(tmp_path / "water.log")) +def test_cclib_thermo_requires_energy_multi_file_error_is_readable(monkeypatch): + data = dict(_WATER) + del data["scfenergies"] + _fake_ccread(monkeypatch, **data) + with pytest.raises(TSValueError, match=r"No energy for 'control, coord, aoforce\.out'"): + cclib_thermo(["control", "coord", "aoforce.out"]) + + # --- multi-file (Turbomole) support --- # # # Turbomole splits a job's output across many small files instead of one