basis set exchange loopup for aux bases

Open loriab opened this issue 2 years ago • 0 comments

Use BSE API to expand basislistdunning.py and basislistother.py so that bse:orbital default to correct bse:aux rather than defaulting to def2-qzvppd. Right now to get same effect need:

set basis bse:cc-pvdz
set df_basis_scf bse:cc-pvdz-jkfit
set df_basis_mp2 bse:cc-pvdz-ri

https://github.com/MolSSI-BSE/basis_set_exchange/blob/f37c40ccaab07dc8e19eff99542ae13362589114/basis_set_exchange/api.py#L329

Apr 11 '23 00:04 loriab