OpenMolcas

From MetaCentrum
Jump to navigation Jump to search

Description

OpenMolcas is a quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2. OpenMolcas is not a fork or reimplementation of Molcas, it is a large part of the Molcas codebase that has been released as free and open-source software (FOSS) under the Lesser General Public License (LGPL). Some parts of Molcas remain under a different license by decision of their authors (or impossibility to reach them), and are therefore not included in OpenMolcas.

Availability

OpenMolcas v. 20.10

Licence

Free and open-source software (FOSS) under the Lesser General Public License (LGPL

Use

module add openmolcas/openmolcas-20.10-intel-19.0.4-jrrwyuw
pymolcas --help
pymolcas <input_file>

Documentation

Dokumentation is available at https://gitlab.com/Molcas/OpenMolcas/-/wikis/home

Program manager

meta@cesnet.cz

Homepage

https://gitlab.com/Molcas/OpenMolcas