Fix in handling of frozen core orbitals in SAPT #2271
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loriab
approved these changes
Aug 10, 2021
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Does this fix #2012 ? |
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This doesn't fix #2012, since in that case it seems that the number of frozen core orbitals in the dimer is sum of the number of frozen core orbitals in each monomer (at least for |
JonathonMisiewicz
approved these changes
Aug 11, 2021
jturney
approved these changes
Aug 11, 2021
hokru
approved these changes
Aug 12, 2021
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Description
In very rare cases, the number of frozen core orbitals in computing the dMP2 correction in SAPT was inconsistent between the dimer and monomer calculations. I only encountered this when one monomer was a charged alkali metal. For example, when computing the dMP2 correction for Na-H20,
freeze_core trueresults in one frozen orbital each for Na and H2O in the separate monomer computations, but six frozen orbitals in the dimer computation. Separately, these values make sense, but in this context they result in a meaningless dMP2 value.Todos
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