casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
-
Updated
Mar 17, 2021 - Rust
#
casscf
Here are 5 public repositories matching this topic...
Analytic SA-DMRG-CASSCF gradients and non-adiabatic couplings with MPS-Krylov coupled-perturbed response and a SHARC-PySCF interface for surface-hopping dynamics.
quantum-chemistry dmrg pyscf surface-hopping casscf sharc sa-casscf non-adiabatic-dynamics block2 analytic-gradients
-
Updated
Aug 20, 2026 - Python
Bibliography of publications by Swedish quantum chemist Björn Olof Roos (1937–2010), creator of CASSCF, CASPT2, and the MOLCAS software. Includes a short biography and about 300 journal articles, book chapters, and reviews from 1966 to 2016, grouped by year.
computational-chemistry computational-physics quantum-chemistry ab-initio electronic-structure lund-university basis-sets theoretical-chemistry casscf molcas multiconfigurational-methods caspt2
-
Updated
Nov 3, 2026
inZOR-ND: Automatic active-space selection for CASSCF — 8 benchmarks across 15 molecular systems
molecular-simulation quantum-chemistry artificial-life evolutionary-computation casscf active-space multireference
-
Updated
May 14, 2026
Green's functions, spectral functions and topological winding numbers from CASSCF active spaces
-
Updated
Aug 14, 2026 - Python
Add this topic to your repo
To associate your repository with the casscf topic, visit your repo's landing page and select "manage topics."