I currently want to use the 6-311+G** basis set as I am performing optimisations on anions however my molecule contains Br and so I have made a custom basis set using the Br values from the referenced paper added to the base 6-311+G** basis set. However I noticed now I’m using a custom basis the auxilary basis set is
DEF2-UNIVERSAL-JKFIT opposed to previously
I have set my basis set using the basis_helper python function as I’m using the conda installation of psi4 as you can see in the attachment and was wondering how to set the HEAVY-AUG basis as the auxilary still for consistency with my code.
All the best,
Bromine_basis_set.txt (25.7 KB)