Bug#895124: RFP: openmolcas -- Computational chemistry electronic structure package.

[João <malhado@imperial.ac.uk>]

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.