[molpro-user] CCSd(T) with core

[Wafaa Fawzy]

Hi All,

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,

Wafaa Fawzy

Dept. of Chem.

MSU

 

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