[molpro-user] Help: error at NOCHECK OPTION

Ba Tai Truong Truong.BaTai at chem.kuleuven.be
Tue Jun 9 16:55:00 BST 2009

Dear Molpro users and developers

I am a new user for molpro and have some problems for CCSD(T)  
optimization. I am trying to optimize a structure with CCSD(T) methods  
and get some very nice results. However, for some structure, I cannot  
control them. I always get error: "No convergence. This error exit can  
be avoided using the NOCHECK option".

I tried to put this option (NOCHECK), but results are same.

Could you tell me how to control it and what happen?

Thank you very much for any help

This is short input file
B1  Li  2.543
B2  Li  2.543  B1  37.595

{uccsd(t),nocheck, maxit=150;}
{frequencies,symm=auto; thermo,sym=C2v;}

Truong Ba Tai
Afdeling Kwantumchemie en Fysicochemie
Celestijnenlaan 200F - bus 2404
3001 Heverlee, Belgium

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