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#1 2017-12-12 16:19:33
- sourav
- Member
- Registered: 2017-08-25
- Posts: 3
Convergence problem
Dear all,
I am doing the CASPT2 calculation on a simple actinide system. But after some time it ends with an error of the following. Can anyone please help me to understand what is this error and how can I solve it?
Location: AixCheck
Active unit: CHRED , should have been closed!
Location: AixCheck
Active unit: CHVEC1 , should have been closed!
Location: AixCheck
Active unit: CHORST , should have been closed!
Location: AixCheck
Active unit: CHOMAP , should have been closed!
--- Stop Module: caspt2 at Sun Dec 10 12:05:06 2017 /rc= _NOT_CONVERGED_ ---
--- Module caspt2 spent 19 hours and 42 minutes
Convergence problem!
Please help me out. Thank you very much.
Sincerely yours,
Sourav
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