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