Singlet Oxygen with UHF
- From: "Dr. Heinz Schiffer" <schiffer at.at
h1tw0036.hoechst.com>
- Organization: Hoechst Corporate Research & Technology
- Subject: Singlet Oxygen with UHF
- Date: Fri, 14 Feb 1997 14:38:16 +0100
Hi,
can anybody please tell me how to compute the lowest singlet state
of the oxygen molecule (singlet-Delta_gerade, 0.984 eV above the
triplet-Sigma_gerade ground state) with the UHF method ?
I would greatly appreciate any help.
Ciao,
Heinz
--
Dr. Heinz Schiffer Phone ++49-69-305-2330
Hoechst CR&T Fax ++49-69-305-81162
Scientific Computing, G864 Email schiffer at.at h1tw0036.hoechst.com
65926 Frankfurt am Main schiffer at.at msmwia.hoechst.com