Re: Problems with RASSCF for Anthraquinone?

Posted by Coen de Graaf on April 06, 2001 at 09:12:13:

In Reply to: Problems with RASSCF for Anthraquinone? posted by Francesco Aquilante on March 27, 2001 at 13:23:30:

You should complete the input for RAS1 and RAS3,
i.e. add seven more zero's in the input line
following these keywords. May be a better idea is
to leave the whole keyword RAS1 and RAS3 out anyway
since you are doing CASSCF calculations. By the
way, is your large levelshift of 2.0 really neccesary?

All the best,
Coen

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• Anthraquinone 98.5% min. Mr. Zheng haijun 04:49:14 11/30/01 (0) 61.160.39.54

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Comments:
: You should complete the input for RAS1 and RAS3, : i.e. add seven more zero's in the input line : following these keywords. May be a better idea is : to leave the whole keyword RAS1 and RAS3 out anyway : since you are doing CASSCF calculations. By the : way, is your large levelshift of 2.0 really neccesary? : All the best, : Coen