Interface to an open source quantum chemistry code

sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

https://www.sharc-md.org

GNU General Public License v3.0

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Interface to an open source quantum chemistry code #1

Closed mbanck closed 6 years ago

mbanck commented 6 years ago

As a placeholder, it would be nice if SHARC could work with one of the open source quantum chemistry codes.

I think at least PSI4, DALTON and BAGEL should be able to provide the necessary data, maybe others.

markusoppel commented 6 years ago

Michael, there is an interface to OpenMolcas, which is LGPL. Columbus is also open source, and we are working on a BAGEL interface.

Cheers, Markus

mbanck commented 6 years ago

Ah, thanks for pointing me towards OpenMolcas, I didn't know about that so far.

However, the COLUMBUS license (https://www.univie.ac.at/columbus/registration.html AFAIK) only permits non-commercial scientific use. So while the source might be available and usable to some, it is not open source under one of the usual guidelines (Open Source Definition, Free Software Definition, Debian Free Software Guidelines). In any case, this ticket can be closed due to OpenMolcas.