multiconfigurational-methods

Here are 4 public repositories matching this topic...

romz-pl / Roos-Bjorn-Olof-bibliography

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

zorkzou / OrbTran-II

Star

A conversion tool specializing in MCSCF molecular orbitals, designed to transform MCSCF orbital files generated by Molpro or BDF calculations into formats compatible with Molcas, Columbus, ORCA, and GAMESS/Firefly.

quantum-chemistry multiconfigurational-methods

Updated Nov 4, 2026
Fortran

romz-pl / OpenMolcas-bibliography

Star

A curated, year-sorted bibliography of research papers, books and theses on OpenMolcas and the multiconfigurational quantum chemistry methods behind it, such as CASSCF, CASPT2 and RASSI (1950–2026).

quantum-chemistry quantum-chemistry-programs quantum-chemistry-methods quantum-chemistry-simulation casscf molcas openmolcas multiconfigurational-methods caspt2

Updated Nov 4, 2026

romz-pl / Knowles-Peter-bibliography

Star

Bibliography of works by computational chemist Professor Peter J. Knowles (Cardiff University), covering quantum chemistry, electron correlation, and Molpro-related publications.

bibliography chemistry density-functional-theory computational-chemistry quantum-chemistry ab-initio electronic-structure perturbation-theory coupled-cluster theoretical-chemistry electron-correlation research-papers molpro photochemistry full-configuration-interaction multiconfigurational-methods density-matrix-functional-theory wavefunction-methods peter-knowles

Updated Oct 20, 2026

Add this topic to your repo

To associate your repository with the multiconfigurational-methods topic, visit your repo's landing page and select "manage topics."

Learn more