Re: Correct energy for active orbitals in RASSCF calculations


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Posted by Evgeniy on October 15, 2013 at 11:48:07:

In Reply to: Re: Correct energy for active orbitals in RASSCF calculations posted by Valera Veryazov on October 15, 2013 at 11:37:43:

Dear Valera,

Thanks for your promt response. We would like to get ROHF orbitals. Is there any other way to do a ROHF-like calculation with Molcas?

: Evgeniy,

: The orbital energy for an orbital in active space is not zero - it is not defined (but printed as 0.0).
: Why can't you make UHF calculation instead?

: Valera





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if B is 1s22s22p1, what is Li?

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