Re: strange err in RASSCF


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Posted by Mariusz Radon on August 30, 2007 at 13:50:59:

In Reply to: strange err in RASSCF posted by Andrew Lee on July 30, 2007 at 19:15:57:

Hi,

What happens without touching the typeindex section? To select active orbitals you can, for example, use the ALTER keyword or just permute the orbital coefficients in the INPORB file. It might be that TYPEINDEX section overrides some part of input to RASSCF, which then uses the default number of active electrons (for some reason 7...). So, I advice you to to get rid of editing TYPEINDEX section and try as I wrote.

best wishes,
Mariusz Radon


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