[molpro-user] CCSd(T) with core
wafaa.fawzy at murraystate.edu
Sat Feb 27 18:10:28 GMT 2010
I ran optimization calculations that converged without the core electrons
being correlated. I repeated the same job with the option core:
"uccsd(t);core" but the optimization does not converge, I get an error
saying : no convergence, the problem occurs in rhfpro".
In my calculations, it is important to get accurate correlation energy.
Does anyone has an explanation or suggestions for solving the problem?
Thanks in advance,
Dept. of Chem.
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