From owner-chemistry@ccl.net Sat Jan 21 04:23:00 2006 From: "Georg Lefkidis lefkidis+*+physik.uni-kl.de" To: CCL Subject: CCL:G: Unpaired electrons (not high spin) Message-Id: <-30595-060121035205-13188-DQzx0McggNhffU1SgV3iQA[]server.ccl.net> X-Original-From: Georg Lefkidis Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="utf-8" Date: Sat, 21 Jan 2006 09:51:44 +0100 Mime-Version: 1.0 Sent to CCL by: Georg Lefkidis [lefkidis(_)physik.uni-kl.de] Thank you all for yor answers, but I probably did not express my self correctly. I don't want to calculate a high spin state. In fact I want to calculate a low state of multiplicities 1 and 3, but with 4 upaired electrons. In other words the antiferromagnetic exchange coupling of two d^8 transition metal ions. After I sent my first message I discovered a similar case in the G03 official news letter. Here is the address http://www.gaussian.com/g_news/sum05/newsletter_g03_tips.htm I woneder now, whether it is possible to extend this to, say, a four ion modell.. Regards Georg > Sent to CCL by: "Abrash, Samuel" [sabrash : richmond.edu] > I think you just set the multiplicity to 3, i.e. in the line preceding the input geometry instead of 0 1, indicating a charge of 0 and a multiplicity of 1 you'd put 0 3 (charge 0, multiplicity of 3). > > Best, > Sam > > -----Original Message----- > From: Georg Lefkidis lefkidis : physik.uni-kl.de [mailto:owner-chemistry###ccl.net] > Sent: Fri 1/20/2006 11:29 AM > To: Abrash, Samuel > Cc: > Subject: CCL:G: Unpaired electrons (not high spin) > > > > Sent to CCL by: "Georg Lefkidis" [lefkidis=-=physik.uni-kl.de] > Hi, > > does anyone know whether it is possible to explicitely ask for unpaired > alpha and beta electrons in Gaussian? I mean except CASSCF. > > Georg Lefkidis > > > -- > No virus found in this outgoing message. > Checked by AVG Free Edition. > Version: 7.1.375 / Virus Database: 267.14.21/235 - Release Date: 19/01/06> > >