CCL:G: technical problems with G-98

 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
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