OpenMolcas

Owned by Former user (Deleted)
Last updated: Apr 28, 2022

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.

Usage

Versionmodule name
19.11openmolcas/19.11
22.02openmolcas/22.02

Required modules

  1. intel/20.0.3(19.11) OR intel/2021.3.0(22.02)
  2. mvapich2/2.3.4 OR mpich/3.3.2
pymolcas [input file] > [output file]


Example

Sample input and submission script is available at /share/Apps/examples/openmolcas

For more information visit https://molcas.gitlab.io/OpenMolcas/sphinx/