Re: CCL:Singlet Oxygen with UHF

From: <qiang at.at euch4e.chem.emory.edu>
Subject: Re: CCL:Singlet Oxygen with UHF
Date: Fri, 14 Feb 1997 13:03:10 -0500 (EST)
 On Fri, 14 Feb 1997, Dr. Heinz Schiffer wrote:
 > 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 ?
 	Since it's multi-configuration in nature (2-degenerate
 determinants), u cann't do it with UHF if u use real orbitals. U have to
 use CASSCF instead.
 	However, if u write down the wave function in terms of
 complex orbitals, u can do it. Try that option with Gaussian (I've never
 done it myself though)
 	Good luck.
 > 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
 >
 > -------This is added Automatically by the Software--------
 > -- Original Sender Envelope Address: schiffer at.at h1tw0036.hoechst.com
 > -- Original Sender From: Address: schiffer at.at h1tw0036.hoechst.com
 > CHEMISTRY at.at www.ccl.net: Everybody | CHEMISTRY-REQUEST at.at
 www.ccl.net: Coordinator
 > MAILSERV at.at www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher:
 www.ccl.net 73
 > Anon. ftp: www.ccl.net   | CHEMISTRY-SEARCH at.at www.ccl.net -- archive
 search
 >              Web: http://www.ccl.net/chemistry.html
 >
 >
 ______________________________________________________________
 Qiang Cui
 Dept. of Chem. Emory Univ.         508 Webster Dr. Apt.#2
 Atlanta, GA 30322.                 Decatur, GA 30033.
 (404)-727-2381                     (404)-636-6149
 http://tswww.cc.emory.edu/~qcui
 ______________________________________________________________