From owner-chemistry@ccl.net Fri Oct 19 12:26:01 2007 From: "Close, David M. CLOSED^mail.etsu.edu" To: CCL Subject: CCL:G: g98:Maximum number of allowed steps Message-Id: <-35423-071019122310-20443-XnKohn8YlVvx9BI8GNcv6g-*-server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="US-ASCII" Date: Fri, 19 Oct 2007 12:22:51 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED=-=mail.etsu.edu] That's easy. The Gaussian manual says to use MaxCycle=3DN. There are of course two cycles in an iteration. Each SCF iteration takes a number of cycles, and the optimization requires a number of steps. You can increase both of these if necessary. -----Original Message----- > From: owner-chemistry:_:ccl.net [mailto:owner-chemistry:_:ccl.net]=20 Sent: Friday, October 19, 2007 10:27 AM To: Close, David M. Subject: CCL: g98:Maximum number of allowed steps Sent to CCL by: "soumya s" [soumya_samineni-.-rediffmail.com] hi all Is there no way of increasing the MAXIMUM allowed number of steps for an optimisation ? thanx in advance and more thanx for the way the CCL subscribers r helping me to learn more soumya -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt