[molpro-user] correlation energy
KnowlesPJ at Cardiff.ac.uk
Thu Sep 8 06:51:52 BST 2005
Yes, the default in Molpro is not to correlate orbitals which correspond
to atomic inner-core orbitals, which is a choice that is consistent
with default orbital basis sets designed for valence correlation only;
see http://www.molpro.net/info/current//doc/manual/node278.html . As far
as I see 'core' does work:
mp2;eval=energy ! -14.37567147
mp2;core ! -14.37623878
diff=eval-energy ! 0.00056731
> Dear Molpro users.
> I am trying to obtain the "EXACT" calculated energy for Be atom with
> I found the HF energy is satisfactory, but the MP2, is wrong by 0.56
> mHartree by comparing with other programs.
> This is a series issue, and believed to be the problem while not all
> the orbitals are included in the calculation.
> Is there a flag/keyword to turn on the full MP2, CCSD calculation?
> btw, "core" doesn't work.
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk WWW http://www.cardiff.ac.uk/chemy/staff/knowles.html
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