CCL:G: technical problems with G-98
- From: "Shobe, David"
- Subject: CCL:G: technical problems with G-98
- Date: Thu, 12 Apr 2007 22:17:00 +0200
Sent to CCL by: "Shobe, David" [David.Shobe-.-sud-chemie.com]
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
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.
> 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"
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
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.
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