Problem on sapt calculation on ions

1

I installed the latest version of psi4 from conda (Psi4 0.3.587 Driver). I am able to run sapt for neutral/negatively charged molecules like Na2, Cl-, HPO4(2-), but it fails at the title line of sapt whenever the dimer contains an cation like Na+, with the error message “Segmentation fault (core dumped)”. I used the basic settings as below

set {
basis cc-pVDZ
scf_type DF
freeze_core True
}
energy(‘sapt2+’)

Any suggestions on how to solve the problem?

2

I solved the problem by setting freeze_core to False. Thanks.

3

Makes sense. No electrons to act upon. I’ll see if can add a more informative error message, though.