I was trying to do SAPT analysis using MOLPRO program for the H-bonded complex with one monomer triplet and one monomer singlet. There was no error in the output. But I couldn't trust the result because the result was exactly same for triplet and singlet complexes. Would you guys have any suggestion?Thanks
Dear Binod,
I think SAPT is for closed-shell systems, so the results for triplet-sinlget can not be reliable.
Best wishes,
Sirous
It is not so that "the results are not reliable" - they just cannot be produced at all. However, there are people how work on open-shell SAPT, so this option might be available in Molpro in the future
Returning to this question after a couple of years: there is an open-shell SAPT available in the PSI4 program (but only between high-spin monomers and for the simplest SAPT0 version, i.e. SAPT with monomers described on the Hartree-Fock level=without electron correlation)
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