[molpro-user] Counterpoise correction for Na+He

Yang, Shengfu F. (Dr.) sfy1 at leicester.ac.uk
Mon Feb 8 10:20:10 GMT 2010

Dear All,

I still have problem with the counterpoise correction for the HeNa+ complex. From the previous emails, I was suggested problem with valence and core correlations of electrons, and such basis set should be used. In addition, OCC card should be used to define the orbitals. 

The ground state of HeNa+ is WF,12,1,0; and the grant state of Na+ should be WF,10,1,0; OCC,3,1,1,0 should be the ground state occupation. Otherwise it will end up with an excited state of Na+ which is unreasonable. 

The output file is attached in this email. Can anyone take a look at it and give me some suggestion on this?

Thank you very much!

Sincerely Yours,

Dr. Shengfu YANG
Department of Chemistry
University of Leicester
Leicester LE1 7RH
Tel: +44-116 252 2127
Fax: +44-116 252 3789
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