From qiang@euch4e.chem.emory.edu Fri Feb 14 13:23:10 1997 Received: from euch4e.chem.emory.edu for qiang@euch4e.chem.emory.edu by www.ccl.net (8.8.3/950822.1) id NAA16247; Fri, 14 Feb 1997 13:03:16 -0500 (EST) From: Received: from localhost by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA21056; Fri, 14 Feb 1997 13:03:11 -0500 Date: Fri, 14 Feb 1997 13:03:10 -0500 (EST) To: "Dr. Heinz Schiffer" Cc: Computational Chemistry List Subject: Re: CCL:Singlet Oxygen with UHF In-Reply-To: <33046AC8.41C6@h1tw0036.hoechst.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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@h1tw0036.hoechst.com > 65926 Frankfurt am Main schiffer@msmwia.hoechst.com > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: schiffer@h1tw0036.hoechst.com > -- Original Sender From: Address: schiffer@h1tw0036.hoechst.com > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@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 ______________________________________________________________