[molpro-user] printing individual S and T pair energies in UCCSD
Gershom (Jan) Martin
gershom at weizmann.ac.il
Fri Sep 25 09:24:00 BST 2009
Dear Molpro gurus:
Dumb question: is there some non-obvious option in Molpro 2009 to
print individual singlet and triplet pair energies in a CCSD
calculation?
I know how to print the sum of S and T for a given orbital pair, but
not the individual ones.
Specifically, I am trying to make sense of how the "ECSING" and
"ECTRIP" energies are obtained in a UCCSD calculation.
Many thanks in advance,
Jan Martin
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