From Patrick.Bultinck@rug.ac.be Fri Jul 22 04:55:31 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id EAA11655; Fri, 22 Jul 1994 04:32:36 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA16691 (5.67b/IDA-1.5 for ); Fri, 22 Jul 1994 10:32:57 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA01171; Fri, 22 Jul 94 10:29:47 +0200 Date: Fri, 22 Jul 1994 10:29:47 +0200 (MET DST) From: Patrick Bultinck Subject: Choice of Z-matrix To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 576 Dear Netters, I was wondering if anyone had some clues or ideas on how to set up a Z-matrix. The trouble is that some of my optimizations do not converge to a stationary point. However when I make another alternative Z-matrix I converge to the Stat. Point. Now my question is : how does one judge, given e.g. five different possibilities, which is the best Z-matrix. Is this a matter of "Zen" or rather a matter of "science" ? Thanks for your time, a summary will be made if useful answers get to me. Patrick, University of Ghent, Belgium Patrick.Bultinck@rug.ac.be