Re: SCF error with CHOSCF_DRV non zero return code (molcas7.2)


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Posted by Francesco Aquilante on March 13, 2009 at 17:00:17:

In Reply to: SCF error with CHOSCF_DRV non zero return code (molcas7.2) posted by claire loison on March 11, 2009 at 21:43:58:

One way to avoid this problem is to write in the scf input

ChoInput
Nodecompose
EndChoInput

This slows down the calculation for large molecules. More optimal solution would
require analysis of the specific in put you are running, and on the given architecture. For that, a bug report is recommended.


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if B is 1s22s22p1, what is Li?

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