[molpro-user] NaHe+,BSSE

Kirk Peterson kipeters at wsu.edu
Tue Oct 18 16:50:48 BST 2005


could you post your input file so that one can perhaps see what might  
be going wrong?



On Oct 18, 2005, at 4:40 AM, erol yildirim wrote:

> Dear Molpro-users;
> I encountered a problem during counterpoise corrected CCSD(T)  
> calculation of NaHe+, that, with my input, I can calculate the  
> energy of the complex, the counterpoise energy of He, the separate  
> energy of He, but I could not calculate the separate energy of Na+  
> and the counterpoise energy of Na+. May be, I have problem in  
> writing WF and OCC of Na+ as a separate and bonded with dummy He.  
> Can you help me in writing wf and occ for na+? thanks for your  
> attention.
> Erol Yildirim- Istanbul Technical University-Turkey.
> _________________________________________________________________
> Siz siz olun MSN'den hava durumunu ögrenmeden evden çikmayin!  
> http://www.msn.com.tr/havadurumu/

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