[molpro-user] RCCSD and UCCSD total energy
manhquank9 at gmail.com
Mon Jun 17 10:35:53 BST 2013
Dear Molpro users,
I'm doing CCSD(T) calculations of some transition metal complexes, using
both RCCSD and UCCSD.
I notice that in some molecules, the total energy of RCCSD is lower than
UCCSD (by 0.3 kJ/mol).
Is it normal? Since in other similar complexes, UCCSD energy is lower than
RCCSD by at least 4 kJ/mol.
I am wondering if CCSD is trapped in a local minimum?
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