Re: Problems with RASSCF for Anthraquinone?

Posted by Luis Serrano on March 28, 2001 at 18:28:20:

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

Hi

If I am not wrong, there are 4 active
electrons and 4 active orbitals (of symmetry 3).
There is no way to get a final wave function
of symmetry 3. The only possibility is symmetry
1 for the wave function. With the present input
the rasscf will not work.

Best
Luis

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: Hi : If I am not wrong, there are 4 active : electrons and 4 active orbitals (of symmetry 3). : There is no way to get a final wave function : of symmetry 3. The only possibility is symmetry : 1 for the wave function. With the present input : the rasscf will not work. : Best : Luis