Hello,
I am trying to do energy decomposition analysis for complexes of K+, Rb+, and Cs+ with H2O. The aug-cc-pvdz is not compatible with the three ions. So I wounder what basis works best for these three metal ions.
Thanks a lot,
Esam
Hello,
I am trying to do energy decomposition analysis for complexes of K+, Rb+, and Cs+ with H2O. The aug-cc-pvdz is not compatible with the three ions. So I wounder what basis works best for these three metal ions.
Thanks a lot,
Esam
A def2-
basis should run with SAPT, though ions, heavy elements, and ECPs with SAPT aren’t well explored. https://github.com/psi4/psi4/blob/master/tests/sapt-ecp/input.dat
In general I’d recommend using the aug-cc-pwCVnZ-PP basis sets for these elements (disclaimer: I was involved in the development of these basis sets), and ensuring you correlate the (m-1)sp electrons too. You can download them from the following website (select the Gaussian format for use in Psi4): http://www.grant-hill.group.shef.ac.uk/ccrepo/index.html
I would echo loriab’s warning though - no idea how well all of this will work in SAPT.
Thanks a lot GHill, I will look into it
Thanks Ioriab, for the info and the link.