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Date: Thu, 27 Feb 2003 01:09:35 +0200 (EET)
From: Arvydas Tamulis <tamulis@mserv.itpa.lt>
To: chemistry@ccl.net
cc: rinkevic@TheoChem.kth.se
Subject: UHF-TD ?
Message-ID: <20030227005808.S13573-100000@mserv.itpa.lt>
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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
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