[molpro-user] NaHe+,BSSE

erol yildirim eroly99 at hotmail.com
Tue Oct 18 12:40:58 BST 2005

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! 

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