Molcas is a quantum chemistry software developed and used by scientists. The basic philosophy behind Molcas is to develop methods that allow accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. A strong emphasis is put on multiconfigurational wave function methods.
The first public release of Molcas dates from 1989. During the ’90s and ’00s it was basically a project developed by the theoretical chemistry group at Lund University. By the beginning of the ’10s it had attracted collaborations from many other international groups and could be considered a truly collective project. In September 2017 the bulk of the Molcas code was released under an open source license (LGPL 2.1) as OpenMolcas, and its development continues, keeping Molcas and OpenMolcas at the forefront of quantum chemistry software.
contains will contain announcements, tutorials, tips, and other information about both OpenMolcas (the open source package) and Molcas (the combination of OpenMolcas and other non-free codes). It is intended as a communication channel between developers and users, and between users. If you are a developer or a user and would like to publish a contribution in this blog (sharing your experience, showcasing some feature, performing useful comparisons…), please contact us.