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

[Grant Hill]

By default MOLPRO employs the frozen core approximation. This means that Li+ has no electrons to correlate in the CCSD(T) calculation. 

You could try to remedy this by correlating all electrons, but you will probably need to change your basis set.

HTH,

Grant


On 1 Feb 2010, at 04:20, Yang, Shengfu F. (Dr.) wrote:

> 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
> -------------------------
> Department of Chemistry
> University of Leicester
> Leicester LE1 7RH
> UK
> Tel: +44-116 252 2127
> Fax: +44-116 252 3789
> -------------------------
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