[molpro-user] unreasonable norm in ccsd calculation reg

Kirk Peterson kipeters at wsu.edu
Tue Sep 28 16:30:16 BST 2010

Are you sure that your HF calculation has actually converged correctly?  An unreasonable norm in the CCSD often happens when the HF has converged to a state with the wrong occupations.


On Sep 28, 2010, at 2:25 AM, Rajagopala Reddy seelam wrote:

> Dear molpro dealers and users,
> I am facing a problem regarding unreasonable norm in ccsd calculation. I am using Molpro 2002.6 to do this. I found one query regarding the same in molpro-users mail archive and there it was suggested that using shifts=value will work. I used it but no success. Can any one of you please help.  
> Thank you,
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