From owner-chemistry;at;ccl.net Thu Apr 12 16:42:01 2007 From: "Shobe, David David.Shobe**sud-chemie.com" To: CCL Subject: CCL:G: technical problems with G-98 Message-Id: <-34035-070412161743-3373-fOSdAqmBjtpY4vJ5H6dd0A:-:server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 12 Apr 2007 22:17:00 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe-.-sud-chemie.com] Aleksandra, Re Problem 1: some calculations can be restarted, some cannot. Optimizations can be restarted using opt=restart, and multistep energy calculations such as G3 can be restarted with e.g. G3=restart. Most frequency calculations cannot be restarted. Re Problem 2: You could use the --link1-- command to recalculate the thermochemistry at multiple temperature-pressure-isotope combinations. The command line would be "# geom=check guess=read freq=(readfc,readiso)". Re Problem 3: G98W has an "Edit batch list" feature, in which you can specify a queue of input files to be sequentially executed. --David Shobe Süd-Chemie, Inc. -----Original Message----- > From: owner-chemistry-,-ccl.net [mailto:owner-chemistry-,-ccl.net] Sent: Thursday, April 12, 2007 3:29 PM To: Shobe, David Subject: CCL: technical problems with G-98 Sent to CCL by: "Aleksandra N Rudnitskaya" [aleksandra.rudnit001(0)umb.edu] Hi everyone! Problem1: My computer was interrupted in the middle of the calculations and G-98 window was closed. I wanted to start the same calculations from the point where my computer stopped. Did someone know how input file should look? Problem2: I want to calculate energy and freq of transition state with different temperatures and given basis set. I have already had geometry, energy and freq at standard conditions. Is it possible to mate 10 different temperatures at one file? Problem3: Does someone set up automatic consequent calculations on WINDOWS machine? May be there is some software. I want to start special file which contains two or more independent jobs and get them done either in one or more separate output files. Thank you in advance. Aleksandrahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.