MinAO file extension

#1

Dear PSI4 users,

I am trying to compute F/I-SAPT for structures with heavier elements e.g. I, Te etc. However, I have a problem with the MinAO cc-pVTZ basis set, which does not contain the basis function for these elements. I have already found an updated version of the MinAO including Se and other elements from the same row and I am wondering if it is possible to broaden the basis also for the another row. If not, is it some other way how to describe Te and I in the F/I-SAPT?

Thank you,

Veronika

#2

The minao are generated from cc-pVTZ, and unfortunately the latter ends at Kr. One would normally use a def2 or so but the minao role in SAPT wants core, and def2 use ECP for core.

Perhaps one could take an all electron basis and perform the minao operation on it, though I couldn’t venture which to choose.