How to set auxiliary Basis set to go with custom 6-311+G**

[johal345]

Hi,

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 HEAVY-AUG-CC-PVTZ-JKFIT.

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,
Jay
Bromine_basis_set.txt (25.7 KB)

[susilehtola]

The 6-311G basis sets are obsolete and have serious problems. Why don’t you just use a standard modern basis set like the Karlsruhe def2 series, e.g. def2-SVPD?

[loriab]

To do what you want, use set df_basis_scf heavy-aug-cc-pvtz-jkfit and set df_basis_mp2 heavy-aug-cc-pvtz-ri. If it complains about missing elements, check here Basis Sets by Element