Molcas is an ab initio quantum chemistry software package developed by
scientists to be used by scientists.
The basic philosophy is is to be able to treat general electronic structures
for molecules consisting of atoms from most of the periodic table.
As such, the primary focus of the package is on multiconfigurational methods with
applications typically connected to the treatment of highly degenerate states.
Molcas code is based on a stable version of OpenMolcas.
In contrary to Molcas, which comes with support and verified release, OpenMolcas is a developer's branch, which integrity is verified by automatic tests.
Key aspects of Molcas:
Molcas is not a black box tool.
The user should be an educated quantum chemist, with some knowledge about the
different quantum chemical models in use today, their application areas and
their inherent accuracy.
The MOLCAS group arranges regular MOLCAS workshops, which teaches how to use
- SCF/DFT, CASSCF/RASSCF, CASPT2/RASPT2
- Fast, accurate, and robust code
- Free support and updates