Dear PSI4 community,
we are currently encountering a "problem" when we try to perform an intramolecular SAPT (FISAPT) calculation on a cobalt complex.
When using the standard options (see below), the basis sets jun-cc-pvdz is obviously not available for cobalt.
An error message indicates that this basis set is not available for cobalt and a similar error also occurs when we simply use cc-pvdz as basis. However, when we modify the input as follows, the calculation terminates without any errors:
However, the SAPT results in this analysis are obviously incorrect, as exchange and interaction energies are in a range of 10 million kJ/mol. Of course, there could be other sources of error besides the choice of basis set, but this seems the most probable one at this time.
Do you have any advice for us how to proceed with this FISAPT analysis? Is there a simple way to generate the jun-cc-pvdz basis for cobalt or are there other suitable basis sets to carry out the FISAPT analysis?
Thank you very much for any help and best wishes