[molpro-user] Counterpoise correction for ion-molecular complexes

[Yang, Shengfu F. (Dr.)]

Dear All,

I have got a problem with the counterpoise correction for ion-molecular complex. For example, part of the input file is: (Na+He)

{rhf; wf, 12,1, 0);
rccsd(t);
E1 = energy;

dummy, He;
{rhf;wf,10,1,0}
rccsd(t);
E2 = energy;

dummy, Li
hf;
ccsd(t);
E3 = energy;

dummy;
....

The error is always something like "there is no obital ...." for the counterpoise correction of Li+. Can I ask what the solution is for this problem?

Thanks a lot for your help!

Sincerely Yours,

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