Re: Correct energy for active orbitals in RASSCF calculations


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Posted by Valera Veryazov on October 15, 2013 at 11:37:43:

In Reply to: Correct energy for active orbitals in RASSCF calculations posted by Evgeniy on October 15, 2013 at 11:31:40:

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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