OpenMolcas
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.
License
Free and open-source software (FOSS) under the Lesser General Public License (LGPL
Usage
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of openmolcas and load default version of openmolcas as
module avail openmolcas/ # list available modules module load openmolcas # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail openmolcas
and choose explicit version you want to use. Then run as
pymolcas --help pymolcas <input_file>
Documentation
Dokumentation is available at https://gitlab.com/Molcas/OpenMolcas/-/wikis/home