[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




More information about the Molpro-user mailing list