Subject: UHF-TD ?

From: Arvydas Tamulis <[email-masked]>
Date: Thu, 27 Feb 2003 01:09:35 +0200 (EET)

Dear Netters,

I have tried to calculate neutral radical molecule with one unpaired spin
using G98:
#P UHF EPR-II TD(NStates=9,Root=2) Density=all Pop=Full IOp(6/12=3)

I have received two sets of results:

1) Population analysis using the CI one-particle density.
Total atomic charges: ...
Total atomic spin densities: ... etc.    and

2) Population analysis using the CI density.
Total atomic charges: ...
Total atomic spin densities: ... etc.

My question is which set of results corresponds to UHF-TD ?
Maybe here are two UHF-TD results with different approximations.
Or maybe here are just two variants of UHF-CIS and UHF-TD does not
calculating at all?

Regards, Arvydas Tamulis
*******************************************************************
Temporal address until 30 April 2004:
Los Alamos National Laboratory
Center for Nonlinear Studies
P.O. Box 1663, Mail Stop B258
Los Alamos, New Mexico 87545
Work Phone: 1 505 667-7278
Fax: 1 505 665-2659
e-mail: [email-masked]
*******************************************************************