Package: wnpp Severity: wishlist * Package name : openmolcas Version : 18.0 Upstream Author : OpenMolcas developers * URL : https://gitlab.com/Molcas/OpenMolcas * License : LGPL Programming Lang: Fortran (with bits in C/C++ and Python) Description : Computational chemistry electronic structure package.
OpenMolcas is a complete molecular electronic structure software package, with particular emphasis on multi-configurational methods like CASSCF/CASPT2. It is a large part of the Molcas package relicensed under LGPL. A package for OpenMolcas could be maintained (should there be interest), within the Debichem group or the debian-science team. OpenMolcas performs ab initio calculations and belongs to the same software class as some packages already in Debian https://blends.debian.org/debichem/tasks/abinitio It has however is own specificities, is well established and is actively maintained.