[molpro-user] How is Pople correction calculated.
addiw7 at googlemail.com
Wed Mar 30 16:44:32 CEST 2016
Dear Molpro Experts,
I have calculated MR-CISD excitation energies with Molpro 2012.1 and
Columbus 7 and I see
some major discrepancies in case of MR-CISD EEs including Pople correction.
Could you explain shortly how this correction is calculated in Molpro? In
Columbus I can
see and information that
pople ci energy extrapolation is computed with 32 correlated electrons.
even though I have used only 6 electrons in my active space. Is it possible
that in Molpro
a different number of correlated electrons is used?
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