Subject: ccl:g98

From: Bernd Rieger <[email-masked]>
Date: Mon, 19 Apr 1999 11:51:41 +0200 (MDT)

Hi all,

I did a UHF/LANL2MB SP calculation with G98 on a triplet state. After the 
SCF has
converged i found that the energie of the alpha HOMO was higher than the
alpha LUMO. The same for beta orbitals.

Alpha  occ. eigenvalues --   -0.22532  -0.21631  -0.08415
Alpha virt. eigenvalues --   -0.10304   0.00737   0.01977   0.03175   0.03827

Beta  occ. eigenvalues --   -0.09456
Beta virt. eigenvalues --   -0.10780  -0.07132   0.02100   0.02998   0.03074

What happened? Is it possible that the VShift has something to do with it?
I could not set it to zero even with SCF=(VShift=0). Also the symmetry of
the orbital is not found correctly at the end of the SCF.
Does anybody know why this happened?

To confirm that it is indeed a triplett I did also a SP for the singlet and
found that the HF energie was 0.45886 Hartree lower for the triplett. This
seems quite a lot to me, almost 13 eV. I did the calculation on 2 different
platforms, can that cause the big difference?

Thanks in advance

Bernd

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| Bernd Rieger                         Phone:089 289 13768           |
| Physic Department T38, TU Muenchen   Fax:  089 289 12444           |
| James-Franck-Strasse                                               |
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