Allow use of BSE python module

QChASM / AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

https://aarontools.readthedocs.io/en/latest/

GNU General Public License v3.0

43 stars 8 forks source link

Allow use of BSE python module #9

Closed ajs99778 closed 1 year ago

ajs99778 commented 1 year ago

Basically try to grab the basis set from the BSE module if we don't think it's included in the program and the user hasn't specified a path to the .gbs file or whatever

https://github.com/MolSSI-BSE/basis_set_exchange / https://pypi.org/project/basis-set-exchange/

ajs99778 commented 1 year ago

works with regular basis sets