Energy congervation problem in BSSE correction calculations

satya satyanaray... at gmail.com
Tue Nov 6 08:24:12 UTC 2012


Dear All,
           I am calculating  BSSE correction for the system contains two 
fragments. one fragment contains 456 atoms and another one contains 3 
atoms. When I am calculating  BSSE correction for second fragment, energy 
is not getting converged. Can you please tell me how to solve this problem. 
I am running 50*500 (inner * outer) SCF cycles. 

Thank you..    
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