From owner-chemistry@ccl.net Tue Jan 31 15:05:00 2012 From: "Johannes Poms poms{:}student.tugraz.at" To: CCL Subject: CCL:G: CASSCF error in G03 Message-Id: <-46216-120131150227-7689-aUHecUVBCKmAcWPfI1SXkg_-_server.ccl.net> X-Original-From: Johannes Poms Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 31 Jan 2012 21:02:19 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Poms [poms:student.tugraz.at] > Sent to CCL by: "Vera Cathrine" [vera.cathrine*_*yahoo.com] > > I read the initial orbitals from a previous CAS calculation using following route section: > > #p cas(12,12)/3-21g geom=connectivity pop=full nosym guess=(read,alter) Use also guess=(save) in your previous run to include basis set information however this is not your actual problem > > and I just alter two orbitals as > 44 43 You have just switched alpha orbitals, there are still beta orbitals. So insert blank line for beta orbitals, or the number of the beta orbital you want to switch. Sometimes Gaussian also needs extra blank lines before the end of file. JP