Re: Supersymmetry II

Posted by Balazs Hajgato on October 09, 2002 at 23:59:49:

In Reply to: Supersymmetry II posted by Balazs Hajgato on October 09, 2002 at 23:52:52:

I want to calculate the negative ion of benzene. I tried to calculate in c2h. In this case the degenerate orbitals belong to the same symmetry group. I have cleaned up the orbitals and have used supersymmetry. During the rasscf optimalization the following was writed:

Warning! Supersymmetry may have failed.
Check orbital order or try cleaning orbitals.

And Yes It Has Right, it is failed. The cleaned coefficients are not clean, and the natural occupations are not degenerate, and the degenerate orbitals do not have the same energy. What can I do now?

e-mail: hajgato(at)iris.inc.bme.hu

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Comments:
: I want to calculate the negative ion of benzene. I tried to calculate in c2h. In this case the degenerate orbitals belong to the same symmetry group. I have cleaned up the orbitals and have used supersymmetry. During the rasscf optimalization the following was writed: : Warning! Supersymmetry may have failed. : Check orbital order or try cleaning orbitals. : And Yes It Has Right, it is failed. The cleaned coefficients are not clean, and the natural occupations are not degenerate, and the degenerate orbitals do not have the same energy. What can I do now? : e-mail: hajgato(at)iris.inc.bme.hu