From owner-chemistry@ccl.net Fri Jul 21 09:26:30 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.10/930601.1506) id JAA24804; Fri, 21 Jul 1995 09:23:39 -0400 Message-Id: <25305.199507211323@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id OAA25305; Fri, 21 Jul 1995 14:23:08 +0100 Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA11413; Fri, 21 Jul 95 14:38:42 +0100 From: Craig Wilson Subject: Re: CCL:Saddle point optimization To: eloranta@voimax.voima.jkl.fi Date: Fri, 21 Jul 95 14:38:40 BST Cc: CHEMISTRY@ccl.net Reply-To: msrge@csv.warwick.ac.uk In-Reply-To: <199507210859.LAA03806@voimax.voima.jkl.fi>; from "Jussi Eloranta" at Jul 21, 95 11:59 am Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] > Hi, > > > Is there a way to optimize to the geometry which is a minimum with respect > to all variables except two for which it should be a maximum > (ie. saddle point of order of 2). These two variables are some known Z-matrix > variables. > > I've looked at saddle, ts, and ef params for opt but they don't seem to > help with this. > > BTW would this be as simple as choosing "-Grad" direction for all variables > but these two for which it would be "+Grad" ? > > Regards, > > Jussi Eloranta > > > PS. I'm using Gaussian 92/DFT You should be able to optimize to a second order saddle point by specifying Opt(Saddle=2) in the route section Hope this helps, Craig -- ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. "This isn't a soap opera - it's real life!" * *******************************************************************************