[molpro-user] correlation energy

Peter Knowles 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


Leaf wrote:
> Dear Molpro users.
> I am trying to obtain the "EXACT" calculated energy for Be atom with  
> MP2/STO-3G
> 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.
> Cheers,
> Leaf

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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