QuantumModelLib

QuantumModelLib or QML* is a free software under the MIT Licence.

date: 29/07/2026

    Copyright (c) 2022 David Lauvergnat [1]
      with contributions of:
        Félix MOUHAT [2]
        Liang LIANG [3]
        Emanuele MARSILI [1,4]
        Evaristo Villaseco Arribas [5]
        Peter Schürger [1]

[1]: Institut de Chimie Physique, UMR 8000, CNRS-Université Paris-Saclay, France [2]: Laboratoire PASTEUR, ENS-PSL-Sorbonne Université-CNRS, France [3]: Maison de la Simulation, CEA-CNRS-Université Paris-Saclay,France [4]: Durham University, Durham, UK [5]: Department of Physics, Rutgers University, Newark, New Jersey 07102, USA

* Originally, it has been developed during the Quantum-Dynamics E-CAM project : https://www.e-cam2020.eu/quantum-dynamics

1) Installation

To build the library with the default options:

make lib

The QuantumModelLib needs two other external libraries (AD_dnSVM and QDUtilLib) present in QuantumModelLib directory. Then, the compilation creates two libraries:

• a standalone library: libQuantumModelLibFull_XXX_optW_ompX_lapackY_intZ_realR.a which contains everything except the .mod files
• a QuantumModelLib library: libQuantumModelLib_XXX_optW_ompX_lapackY_intZ_realR.a. The two other external libraries need to be link separatlely.

with:

• XXX: the compiler name (like gfortran, ifx)
• W, (OPT: compiler optimization): 0/1 when flags are turn off/on
• X, (OMP: OpenMP): 0/1 when flags are turn off/on
• Y, (LAPACK): 0/1 when flags are turn off/on
• Z: (INT: integer default at compilation), possible values: 4 or 8
• R: (REAL, the value of real kind), possible values: 32, 64, 128

For instance, the default libraries are (XXX=gfortran, W=1, X=1, Y=1, Z=4 and R=64):

• libQuantumModelLib_gfortran_opt1_omp1_lapack1_int4_real64.a
• libQuantumModelLibFull_gfortran_opt1_omp1_lapack1_int4_real64.a

Remarks: To be compatible with previous versions, the standalone library is linked to other library names:

• libQMLFull_XXX_optW_ompX_lapackY_intZ.a
• libQMLFull.a and QuantumModelLib library is linked to:
• libQuantumModelLib_XXX_optW_ompX_lapackY_intZ.a
• libQuantumModelLib.a

The compiler options are (the first values are the default):

• FC=gfortran or ifx or ifort ...
• OPT=1 or 0: compilation with optimization or without optimization
• OMP=1 or 0: with or without openmp
• LAPACK=1 or 0: with or without blas and lapack libraries
• INT=4 or 8: change the integer kind default compilation option
• RKIND=real64 or real32 or real128: change the real kind

Exemple:

make FC=gfortran OPT=1 OMP=0 RKIND=real128

The module files (.mod) are in the OBJ/obj_XXX_optW_lapackX_ompY_intZ_realR directory. If you need to compile your code with them, then use the -I option (gfortran). For instance:

   gfortran -I/$QML_path/OBJ/obj_XXX_optW_lapackX_ompY_intZ_realR    -c YourCode.f90

QML_path contains the path of QuantumModelLib.

   This version works with:
       gfortran 9.0 (linux and macOS)
       ifort/ifx    19

2) Link the library to your code

When lapack/blas are not linked to the library:

   gfortran ....   $QML_path/libQMLFull_XXX_optW_ompX_lapack0_intZ.a

or with lapack/blas (linux)

   gfortran ....   $QML_path/libQMLFull_XXX_optW_ompX_lapack1_intZ.a -llapack -lblas

3) In your Fortan code

In the following, it shows how to initialize, compute with the driver subroutines (the standalone library is needed, the Fortran module files are not required)

3a1) Initialization of the model (the Potential)

  CALL sub_Init_Qmodel(ndim,nsurf,pot_name,adiabatic,option)

where
  - ndim       : the number of degree(s) of freedom [integer]
  - nsurf      : the number of electronic surface(s) (adiabatic or diabatic) [integer]
  - pot_name   : the name of the potential or model (phenol, Tully, HenonHeiles ...) [string of characters]
  - adiabatic  : flag (.TRUE. or .FALSE.) [logical]
  - option     : option, to be able to select a model with several options (Tully ...) [integer]

There is an alternative way to initialized a model, when the coordinate are given in Cartesian coordinates, but the potential is in internal (curvilinear) coordinates

CALL sub_Init_Qmodel_Cart(ndim,nsurf,pot_name,adiabatic,option)

The parameters are indentical as the previous subroutine, but ndim is the number of Cartesian coordinates. Remark: the model Fortran file must contain a specific Cart_TO_Q_QModel subroutine.

Example:

  ndim  = 2
  nsurf = 3
  CALL sub_Init_Qmodel(ndim,nsurf,'phenol',.FALSE.,0)

It initializes the phenol potential (2D and 3 PES). => Computation of the diabatic surface

The list of available models is given below.

3a2) Initialization of the potential (reading the model)

 CALL sub_Read_Qmodel(ndim,nsurf,nio)

 where
  - ndim       : the number of degree(s) of freedom [integer]
  - nsurf      : the number of electronic surface(s) (adiabatic or diabatic) [integer]
  - nio        : file unit where the namelist is read. It can be the standard unit [integer]

Then, the &potential namelist is read. In the following exemple, the 2+1D-retinal model ('Retinal_JPCB2000') is read.

  &potential
    pot_name='Retinal_JPCB2000' ! potential surface name
    ndim=3 PubliUnit=f
    adiabatic=t
    Phase_checking=f
     /

It initializes the 2+1D-retinal model (ndim=3). For this model, fhe number of electronic surfaces is automatically set up to 2. => adiabatic=t : Computation of the adiabatic surface: => Phase_checking=f : The adiabatic vector phases are not checked between several calculations => PubliUnit=f : The atomic units are used

3a3) Initialization (extra)

Some extra parameters can be initialized with specific procedures:

• Phase_Checking (default: .FALSE. ) for the adiabatic calculations: WARNING: Before the version 23.3, the default was .TRUE.

  When Phase_Checking=.TRUE.: The eigenvector phases are checked and changed through overlapp beetween the current and reference eigenvectors. The two (and only two) eigenvectors are degenerated a rotation may occur (experimental)

  When Phase_Checking=.FALSE.: The eigenvector phases are not checked

  To change Phase_Checking behavior:

  CALL set_Qmodel_Phase_Checking(Phase_Checking)

• Phase_Following (default: .FALSE. ) for the adiabatic calculations: WARNING: Before the version 23.2, the default was .TRUE.

  This feature is only relevant if Phase_Checking=.TRUE. When Phase_Checking=.TRUE., the reference eigenvectors are the ones of the previous evaluation. When Phase_Checking=.FALSE., the reference eigenvectors are the ones of the first evaluation.

  To change Phase_Following behavior:

  CALL set_Qmodel_Phase_Following(Phase_Following)

• Other parameters can be changed

  or it can be set up while reading the model (see 3a2).

3b) Potential energy surface(s), PES, Vec and NAC evaluations

A subroutine for the potential (adaibatic or diabtic):

   CALL sub_Qmodel_V(V,Q)

  where
    Q(:)   is the ndim coordinates (vector of real(kind=8))
    V(:,:) is PES and a  nsurf x nsurf matrix of real (kind=8)
  Remarks:
    - when adiabatic is set to .TRUE. during initialization, V(:,:) is a diagonal matrix.

Full list of drivers:

CALL sub_Qmodel_VG(V,G,Q) ! to get the potential and the gradient
                          ! G(:,:,:) are real (kind=8) of nsurf x nsurf x ndim
CALL sub_Qmodel_VGH(V,G,H,Q) ! to get the potential, the gradient and the hessian
                             ! H(:,:,:,:) are real (kind=8) of nsurf x nsurf x ndim x ndim

CALL sub_Qmodel_Vdia_Vadia(Vdia,Vadia,Q) ! get the diabatic potential and the adiabatic one (if adiabatic=.TRUE.)

CALL sub_Qmodel_VVec(V,Vec,Q) ! get the adiabatic potential (V) and the adiabatic vectors (Vec)
CALL sub_Qmodel_VVec_Vec0(V,Vec,Vec0,Q) ! get the adiabatic potential (V) and the adiabatic vectors (Vec).
                                        ! Vec0(:,:) (nsurf x NB) is initial vector (for the phase following)

CALL sub_Qmodel_VG_NAC(V,G,NAC,Q) ! to get the potential, the gradient and the non-adiabatic couplings (NAC).
                                  ! NAC(:,:,:) are real (kind=8) of nsurf x nsurf x ndim
CALL sub_Qmodel_VG_NACdNAC(V,G,NAC,dNAC,Q) ! as the previous one + the 2d order derivative of the vectors, dNAC.
                                  ! NAC(:,:,:,:) are real (kind=8) of nsurf x nsurf x ndim x ndim

CALL sub_Qmodel_VG_NAC_Vec0(V,G,NAC,Vec0,Q) ! as sub_Qmodel_VG_NAC + Vec0(:,:) (nsurf x NB) is initial vector (for the phase following)
CALL sub_Qmodel_VG_NAC_VecVec0(V,G,NAC,Vec,Vec0,Q) ! as the previous one + the adiatic vector, Vec(:,:) (nsurf x NB).

3c) Potential energy surface with vibrational adiabatic separation

This feature can be used only when the model is read. Therefore in the initialization with sub_Init_Qmodel, the variable, pot_name, must be 'read_model'. Then:

(i) The potential must be read as a namelist:

  &potential
      pot_name='hbond' ! potential surface name
      Vib_adia=t
      list_act=1
      read_nml=f
      nb_channels=6
  /

In this example the 'Hbond' potential is used within the adiabatic separation (Vib_adia=t). Read_nml=f, the specific namelist for 'hbond' model is not read. The number of channels (nsurf) is 6 list_act is a table which enables to select the active coordinate(s) (here the first one only) The inactive coordinates are just the remaining coordinates (here 2)

(ii) A basis set must be read for the inactive coordinates:

  &basis_nD name='boxAB' nb=64 nq=64 A=-2.5 B=2.5 /

Here, it is a 1D basis set (particle-in-a-box), with

• 64 basis function (nb)
• 64 grid points (nq)
• The range of the coordinate is [A,B]

WARNING: It is working only with ONE inactive variable.

The following subroutine enables to get the effective Hamiltonian along $Qact(:)$.

  CALL sub_Qmodel_tab_HMatVibAdia(tab_MatH,Q,nb_terms)

The table tab_MatH(nsurf,nsurf,nb_terms) contains:

• Heff: tab_MatH(nsurf,nsurf,1) [1 matrix]
• F2 terms: tab_MatH(nsurf,nsurf,2:...) [ (nb_act+1)nb_act/2 matrices)]
• F1 terms: tab_MatH(nsurf,nsurf,...:nb_terms) [ nb_act matrices ]

3d) Get/set the metric tensor, GGdef

  CALL get_Qmodel_GGdef(GGdef)

where: $GGdef(:,:)$ is the ndim x ndim matrix of real (kind=8)

Most of the models are associated with a specific kinetic energy operator (KEO) Here, it is given through a constant metric tensor, GGdef, so the that the KEO is:

$\hat{T} = -\frac{1}{2} \sum_{ij} \frac{\partial}{\partial Q_i} GGdef(i,j) \frac{\partial}{\partial Q_j}$

Its diagonal components, $GGdef(i,i)$, can be view as the invers of masses ($1/M_i$) The volume element, $d\tau$, is:

$d\tau = dQ_1.dQ_2 ... dQ_{ndim}$

Remark: The metric tensor can be modified:

  CALL set_Qmodel_GGdef(GGdef,ndim)

where

• ndim is the number of degree(s) of freedom it MUST be indentical to the initialized value (with sub_Init_Qmodel)
• $GGdef(:,:)$ is the new metric tensor a ndim x ndim matrix of real (kind=8)

3e) Miscellaneous subroutines or functions

• Functions or subroutines to check data of the initialization:

ndim    = get_Qmodel_ndim()                ! get ndim (number of coordinates)
nsurf   = get_Qmodel_nsurf()               ! get nsurf (number of electronic surface or vibrational effective surface)
NB      = get_Qmodel_NB()                  ! get the number of basis functions for the vibrational adiabatic separation
VibAdia = get_Qmodel_Vib_Adia()            ! (logical), the value is .TRUE. for the vibrational adiabatic separation

CALL sub_check_Init_Qmodel(check)          ! check if the model is initialized

CALL sub_Write_Qmodel(nio)                 ! write the model to the unit **nio**

CALL sub_Qmodel_check_alloc_d0GGdef(check) ! check is set to .TRUE., 
                                           ! when a model is initialized and when the metric tensor is allocated.

CALL sub_Qmodel_Check_anaVSnum(Q,nderiv)   ! check analitical versus numerical derivatives
CALL set_Qmodel_step(step)                 ! set the displacement value when 
                                           ! the derivatives are obtained using the finite difference approach.

• Subroutines to change default parameters:

CALL set_Qmodel_Print_level(printlevel)    ! change the default printing level (default, printlevel=-1)
CALL set_Qmodel_in_unit(inunitp)           ! change the reading unit.
                                           !  usefull, when the model is read from a user defined unit
CALL set_Qmodel_out_unit(outunitp)         ! change the writing unit.
                                           ! usefull, when output is printed to a user defined unit

CALL set_Qmodel_Phase_Checking(check)      ! change the default (.FALSE.) Phase_Checking flag (see 3a3)
CALL set_Qmodel_Phase_Following(check)     ! change the default (.FALSE.) Phase_Following flag (see 3a3)
CALL set_Qmodel_Print_Vec_Overlap(Print_Vec_Overlap) ! change the default (0) of Print_Vec_Overlap.
                                                     ! relevant when Phase_Following=.TRUE.

4) Examples and Tests

With "make all", the libraries are created and several main programs.

4a) To test the implementation

From the main QuantumModelLib directory:

    make ut

This will run all Fortran test files.

To run a single test, the SRCTESTFILES makefile variable can be used. For example, to only run TEST_buck.f90 test:

    make ut SRCTESTFILES=TEST_buck.f90

From the Tests directory

    ./run_test_QML

=> Some options are possible, the compiler, OPT, OMP, Lapack

Or you can run:

    ./run_tests

=> All possible combinations between OPT=0/1, OMP=0/1, Lapack=0/1 will be tested. Beware, this test is long.

4b) To run examples

From the main QuantumModelLib directory:

  ./APP_driver.x < Tests/DAT_files/Vibadia_HBond.dat > res_driver

=> Test sevral models (1 or several surfaces, optimization, Vibration adiabatic separation)

  ./APP_VibAdia.x < Tests/DAT_files/Vibadia_HBond.dat > res_VibAdia

=> Test a Vibration adiabatic separation model.

  ./APP_grid.x > res_grid

=> Test the 1D and 2D-cut generation for HenonHeiles potential (it uses subroutines with Fortran modules)

  ./APP_OMPloop.x > res_loop

=> Test an OpenMP loop ($10^6$) on the HONO model (several seconds)

5) Installation + examples with fpm

• You have to edit the fpm.toml and change the QML_path (path of QML directory)

• If you want to remove OpenMP feature,

• build:

fpm build

Remark: if you get this error "'./././/Ext_lib/QDUtilLib/fpm.toml' could not be found" Its means that the link between some dependencies are lost. Do:

  make fpmlink

• tests:

  fpm test --> res

The intermediate result files (.txt grid) are in the RES_files directory (link to Tests/RES_files). The tests summaries are in QModel.log file (about 43 tests are performed)

Remark: if you get this error "STOP ERROR in Test_QdnV_FOR_Model: Impossible to open the file" Its means that the link between RES_files and/or DAT_files are lost. Do:

  make fpmlink

• run examples:

 fpm run driver --< Tests/DAT_files/Vibadia_HBond.dat --> res_driver

=> Test sevral models (1 or several surfaces, optimization, Vibration adiabatic separation)

 fpm run vibadia --< Tests/DAT_files/Vibadia_HBond.dat --> res_VibAdia

=> Test a Vibration adiabatic separation model.

  fpm run grid

=> Test the 1D and 2D-cut generation for HenonHeiles potential (it uses subroutines with Fortran modules)

fpm run omp

=> Test an OpenMP loop ($10^6$) on the HONO model (several seconds)

Model list

Model 'buck'

   Buckingham potential: V(R) = A*exp(-B*R)-C/R^6
   pot_name  = 'buck'
   ndim      = 1
   nsurf     = 1
   reduced mass      = 36423.484024390622 au
   remark: default parameters for Ar2
   ref:  R.A. Buckingham, Proc. R. Soc. A Math. Phys. Eng. Sci. 168 (1938) 264–283. doi:10.1098/rspa.1938.0173

Model 'HBond'

   LinearHBond potential: Morse1(QQ/2+q,param1)+Morse2(QQ/2-q,param2)+Eref2+Buckingham(QQ)
   pot_name  = 'HBond'
   ndim      = 2   (QQ,q)
   nsurf     = 1
   reduced masses      = (/ 29156.946380706224, 1837.1526464003414 /) au
   remark:
      A--------------H-----X--------------------B
       <--------------QQ----------------------->
                      <-q->
   ref: Dana Codruta Marinica, Marie-Pierre Gaigeot, Daniel Borgis,
      Chemical Physics Letters 423 (2006) 390–394
      DOI: 10.1016/j.cplett.2006.04.007
   ref:  Eq 3.79 of J. Beutier, thesis.
  
   remark: when option=2 is selected, a contribution is added along QQ:
      Dm.exp(-betam.(QQ-QQm)) + Dp.exp(+betap.(QQ-QQp))

Model 'TwoD_RJDI2014'

   2D model
   pot_name  = 'TwoD_RJDI2014'
   ndim      = 2 (X,Y)
   nsurf     = 2
   Reduced masses      = [1. , 1.] au
   ref:  Ilya G. Ryabinkin, Loïc Joubert-Doriol, and Artur F. Izmaylov, ...
         ... J. Chem. Phys. 140, 214116 (2014); https://doi.org/10.1063/1.4881147

Model 'TwoD_Valahu2022'

   2D model
   pot_name  = 'TwoD_Valahu2022'
   ndim      = 2 (X,Y)
   nsurf     = 2
   ref:  xxxxx

Model 'PSB3'

   Model for the photo-isomerization of the penta-2,4-dieniminium (PSB3) cation.
   pot_name  = 'PSB3'
   ndim      = 3
   nsurf     = 2
   remarks: two options are possible (option = 1,2)
   The default is option=1 (ref2).
   The parameters for option=2 come from the following reference.
   ref1: E. Marsili, M. H. Farag, X. Yang, L. De Vico, and M. Olivucci, JPCA, 123, 1710–1719 (2019).
           https://doi.org/10.1021/acs.jpca.8b10010
   ref2: 1 E. Marsili, M. Olivucci, D. Lauvergnat, and F. Agostini, JCTC 16, 6032 (2020).
          https://pubs.acs.org/doi/10.1021/acs.jctc.0c00679

Model 'Retinal_JPCB2000'

   Model for the photo-isomerization of retinal.
   pot_name  = 'Retinal_JPCB2000'
   ndim      = 2 or up to 2+23
   nsurf     = 2
   ref:  S. Hahn, G. Stock / Chemical Physics 259 (2000) 297-312.
                doi: 10.1016/S0301-0104(00)00201-9

Model 'Uracil'

   Model for the photo-dissociation of the uracil cation.
   pot_name  = 'Uracil'
   ndim      = 36
   nsurf     = 4
   ref1: Mariana Assmann, Horst Köppel, and Spiridoula Matsika,
         J. Phys. Chem. A 2015, 119, 866−875, 
         DOI: 10.1021/jp512221x
   ref2: Patricia Vindel Zandbergen, Spiridoula Matsika, and Neepa T. Maitra
         J. Phys. Chem. Lett. 2022, 13, 7, 1785–1790
         https://doi.org/10.1021/acs.jpclett.1c04132

Model 'HONO'

   Model for the HONO.
   pot_name  = 'HONO'
   ndim      = 6
   nsurf     = 1
   ref1:  F. Richter, M. Hochlaf, P. Rosmus, F. Gatti, and H.-D. Meyer,
          J. Chem. Phys. 120, 1306 (2004).
         doi: 10.1063/1.1632471
   ref2: F. Richter, F. Gatti, C. Léonard, F. Le Quéré, and H.-D. Meyer,
         J. Chem. Phys. 127, 164315 (2007)
         doi: 10.1063/1.2784553

Model 'CH5'

   H + CH4 -> H-H + CH3 potential
      Quadratic potential along the reaction path'
      Reaction coordinate: R- = 1/2(RCH - RHH)'
      Optimal coordinates along the path at CCSD(T)-F12/cc-pVTZ-F12'
      V0 along the path at CCSD(T)-F12/cc-pVTZ-F12'
      Hessian along the path at MP2/cc-pVDZ'
   pot_name  = 'CH5'
   ndim      = 12 or 1
   nsurf     = 1
   option = 4 (default) or 5

Model 'PH4'

   H + PH3 -> H-H + PH2 potential
      Quadratic potential along the reaction path'
      Reaction coordinate: R- = 1/2(RPH - RHH)'
      Optimal coordinates along the path at MP2/cc-pVTZ'
      V0 along the path at CCSD(T)-F12/cc-pVTZ-F12 (option 4) or ...'
        ... MP2/cc-pVTZ'
      Hessian and gradient along the path at MP2/cc-pVTZ'
   pot_name  = 'PH4'
   ndim      = 9 or 1
   nsurf     = 1
   option = 4 (default)

Model 'HOO_DMBE'

   HOO potential: DMBE IV of Varandas group
   pot_name  = 'HOO_DMBE'
   ndim      = 3   (R1=dOO,R2=dHO1,R3=dHO2)
   nsurf     = 1
   ref:    M. R. Pastrana, L. A. M. Quintales, J. Brandão and A. J. C. Varandas'
           JCP, 1990, 94, 8073-8080, doi: 10.1021/j100384a019.

Model 'H3'

   H3 potential:
   pot_name  = 'H3'
   option    = 0,1,10,11 (LSTH)
   ndim      = 3   (the 3 H-H distances)
   nsurf     = 1
   Units: Energy in Hartree and distances in bohr.
   refs (option=0):
   P. Siegbahn, B. Liu,  J. Chem. Phys. 68, 2457(1978).
   D.G. Truhlar and C.J. Horowitz, J. Chem. Phys. 68, 2466 (1978); https://doi.org/10.1063/1.436019
   options  0 and 10 : 3D model with IRC functions (1 potential + parameters)
   options  0 and  1 : first IRC funtions fitted in polar representation (alpha)
   options 10 and 11 : second IRC funtions fitted with the sum and the difference (alpha)

Model '2d_mb'

   2D Müller-Brown potential:
   pot_name  = '2d_mb'
   ndim      = 2   (x,y)
   nsurf     = 1
   reduced masses      = [1000.,1000.]
  
   ref:   Klaus Müller and Leo D. Brown, ...
          ... Theoret. Chim. Acta (Berl.) 53, 75-93 (1979)
          https://doi.org/10.1007/BF00547608.
  
   remark: the option enables one to select among three minima and two TS.
           default (option=1), the first minimum (A in the reference)

Model 'CNH_Murrell'

   CNH or HCN potential:
   pot_name  = 'CNH_Murrell'
   option    = 0 (3D-3distances, default), 1,11 (3D-Jacobi), 2,21 (1D-Jacobi MEP)
   ndim      = 3
   nsurf     = 1
   remarks: 
     - Atomic order: C, N, H
     - Cart_TO_Q is possible
     - The options 11 and 21, the third coordinate is cos(theta)
   ref: J. N. Murrell, S. Carter and L. O. Halonene, J. Mol. Spectrosc. vo93 p307 1982
    doi: https://doi.org/10.1016/0022-2852(82)90170-9

Model 'H2O'

   H2O potential:
   pot_name  = 'H2O'
   option    = 1(default 1)
   ndim      = 3
   nsurf     = 1
   refs: Quadratic model potential for H2O; TIPS force constants taken from:  
         Dang and Pettitt, J. Chem. Phys. 91 (1987)

Model 'H2_H2On'

   H2_H2On potential:
   pot_name  = 'H2_H2On'
   option    = 1 (default 1)
   ndim      = 6
   nsurf     = 1

Model 'Bottleneck'

  Bottleneck potential: 1D Eckart Barrier + quadratic contributions'
   pot_name  = 'Bottleneck' or 'Eckart'
   option    = 1, 2 (default 2)
   ndim      >= 1
   nsurf     = 1
  
   ref (option 1): Trahan, Wyatt and Poirier, J Chem Phys 122, 164104 (2005)'
     Multidimensional quantum trajectories: Applications of the derivative propagation method.'
   ref (option 2): Dupuy, Lauvergnat and Scribano, CPL 787, 139241 (2022)'
     Smolyak representations with absorbing boundary conditions ...'
         for reaction path Hamiltonian model of reactive scattering.'
     DOI: 10.1016/j.cplett.2021.139241'

Model 'ClH2+'

   ClH2+ potential:
   pot_name  = 'ClH2+'
   option    = 1 to 6 (default 6)
   ndim      = 3
   nsurf     = 1
   remark, 6 options are possible:
      options = 1,3,5: the coordinates are [angle, R+, R-] (in bohr and radian)
      options = 2,4,6: the coordinates are [R1, R2, angle] (in bohr and radian)
  
      options = 1,2: B3LYP/cc-pVTZ 1st version (do not use)
      options = 3,4: B3LYP/cc-pVTZ 2d  version
      options = 5,6: CCSD(T)-F12b/cc-pVTZ-F12
   refs: unpublished

Model 'ClH2+_Botschwina'

   ClH2+ potential:
   pot_name  = 'ClH2+_Botschwina'
   option    = 1,2 (default 1)
   ndim      = 3
   nsurf     = 1
   remark, 2 options are possible:
      options = 1: CEPA-1
      options = 2: CEPA-1 corrected
   ref: Peter Botschwina, J. Chem. Soc., Faraday Trans. 2, 1988, 84(9), 1263-1276'
        DOI: 10.1039/F29888401263

Model 'CHFClBr'

   CHFClBr QFF and bQFF potentials:
   pot_name  = 'CHFClBr'
   option    = no option
   ndim      = 9
   nsurf     = 1
   remark, with read_nml=t, options are possible:
        * norder: order of the Taylor expansion (values: 2,3,4). Default norder=4
        * bQFF: corrected bound QFF (values: T,F). Default bQFF=T
   refs: unpublished yet

Model 'CHFClBr'

Polynomial potential: $V(R) = \sum_i coef(i) \cdot (r-Req)^i$ pot_name = 'CHFClBr' ndim = 1 nsurf = 1 reduced mass = 1744.60504565084306291455 au remark: Default parameters for H-F

Model 'H2'

H2 potential pot_name = 'H2' ndim = 1 nsurf = 1

options, (1) Talyor expansion: $V(R) = \sum_i a_i \cdot (R-Req)^{i-1}$ Level: CCSD(T)-F12B/VTZ-F12 (with molpro 2010) options, (2) Talyor expansion: $V(R) = \sum_i a_i \cdot x^{i-1}$ with $x=Req/R-1$ Level: CCSD(T)-F12B/VTZ-F12 (with molpro 2010) options(3) extract for the H+H2 LSTH potential

reduced mass = 1837.1526464003414/2 au

Model 'Morse'

Morse potential: $V(R) = D(1-exp(-a \cdot(R-Req))^2$ pot_name = 'Morse' ndim = 1 nsurf = 1 reduced mass = 1744.60504565084306291455 au remark: Default parameters for H-F

Model 'HenonHeiles'

   HenonHeiles potential
   pot_name  = 'HenonHeiles'
   ndim      > 1
   nsurf     = 1
   remark: three options are possible (option = 1,2,3)
      option 1: usual HenonHeiles (default)
      option 2: quadratic contribution + morse potentials and tanh contributions
      option 3: quadratic contribution + tanh contributions for the anharmonic part
   reduced masses      = ONE au
   ref:  parameters taken from M. Nest, H.-D. Meyer, J. Chem. Phys. 117 (2002) 10499. doi:10.1063/1.1521129

Model 'Poly1D'

Polynomial potential: $V(R) = \sum_i coef(i) \cdot (r-Req)^i$ pot_name = 'Poly1D' ndim = 1 nsurf = 1 reduced mass = 1744.60504565084306291455 au remark: Default parameters for H-F

Model 'Sum'

Polynomial potential: $V(R) = \sum_i coef(i) \cdot (r-Req)^i$ pot_name = 'Sum' ndim = 1 nsurf = 1 reduced mass = 1744.60504565084306291455 au remark: Default parameters for H-F

Model

Model 'DoubleWell'

   DoubleWell potential
   pot_name  = 'DoubleWell'
   ndim      = 1
   nsurf     = 1
   reduced masses      = ONE au
   ref:  Nancy Makri & William H. Miller, The Journal of Chemical Physics 87, 5781 (1987); doi: 10.1063/1.453501

Model 'Tully'

   Tully potential: three options
   pot_name  = 'Tully'
   ndim      = 1
   nsurf     = 2
   reduced mass      = 2000. au
   remark: three options are possible (option = 1,2,3)
   ref:  Tully, J. Chem. Phys. V93, pp15, 1990

Model '1DSOC_1S1T'

   Spin Orbit coupling model
   pot_name  = '1DSOC_1S1T'
   ndim      = 1
   nsurf     = 4 or 2
   reduced mass      = 20000. au
   remarks: 1 singlet and 3 triplet components                           => nsurf     = 4
    or      1 singlet and 1 linear combibation of the triplet components => nsurf     = 2
   ref: Giovanni Granucci, Maurizio Persico, and Gloria Spighi, J. Chem. Phys. V137, p22A501 (2012)

Model '1DSOC_2S1T'

   Spin Orbit coupling model
   pot_name  = '1DSOC_2S1T'
   ndim      = 1
   nsurf     = 4
   reduced mass      = 20000. au
   remark: 2 singlets and 1 triplet (2 linear combinations of the triplet components are not included) => nsurf     = 4
   ref: Giovanni Granucci, Maurizio Persico, and Gloria Spighi, J. Chem. Phys. V137, p22A501 (2012)

Model 'Phenol'

   Phenol model
   pot_name  = 'Phenol'
   ndim      = 2 (R=rOH, th=OH-torsion)
   nsurf     = 3
   Diagonal Metric Tensor      = [ 0.0005786177, 0.0002550307 ] au
   remark:
   ref: Z. Lan, W. Domcke, V. Vallet, A.L. Sobolewski, S. Mahapatra, J. Chem. Phys. 122 (2005) 224315. doi:10.1063/1.1906218.

Model 'TwoD'

   2D model
   pot_name  = 'TwoD'
   ndim      = 2 (X,Y)
   nsurf     = 2
   Reduced masses$      = [ 20000., 6667. ] au
   remark: The parameter values have been modified
   ref: A. Ferretti, G. Granucci, A. Lami, M. Persico, G. Villani, J. Chem. Phys. 104, 5517 (1996); https://doi.org/10.1063/1.471791