[molpro-user] relaxed Pople cluster corrections
harding
harding at anl.gov
Thu Nov 15 13:35:53 GMT 2012
If one does a multi-reference, ci calculation using a full valence
active space (5 orbitals, 5 electrons) on the quartet sigma minus state
of CH one finds that the relaxed-reference, Pople, cluster correction is
exactly zero (the fixed-reference, Pople, correction is non-zero and
both the fixed and relaxed, Davidson corrections are non-zero). The same
is true for the triplet P state of carbon atom. This is not true for any
of the doublet states of CH.
Can anyone explain to me why this is?
Larry Harding
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