Gaussian 98 on argo

Last Updated: February 14, 2005

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Gaussian 98 is the latest in the Gaussian series of electronic structure programs. It is designed to model a broad range of molecular systems under a variety of conditions, performing its computations starting from the basic laws of quantum mechanics.

There are two initialization files for Gaussian 98:

   g98.login   <== for C shell users
   g98.profile <== for Korn shell users

Which one you use is dictated by your login shell. To see which login shell you are using, enter the following command:

grep $LOGNAME /etc/passwd

The name of your shell is the last field in the output resulting from the above command. The following dummy output assumes the user is John Smith whose login id is jsmith. Obviously, your name and login id will be different.

If you see:

jsmith:*:00000:0000:John Smith:/homes/home7/jsmith: /bin/ksh

then you are using the Korn shell.

If you see

jsmith:*:00000:0000:John Smith:/homes/home7/jsmith: /bin/csh

then you are using the C shell.

If you are using the Korn shell, make the following changes to your .profile file

g98root=/usr/common
export g98root
. $g98root/g98/bsd/g98.profile

If you are using the C shell, make the following changes to your .login file

setenv g98root /usr/common
source $g98root/g98/bsd/g98.login

The Gaussian 98 site Default.Route file is used to override some of the system and performance parameters built in the system. The Default.Route file is currently set as follows:

Changes to the Default.Route will be announced here and in the argo login message.

Gaussian 98 users may set their own defaults by creating their own Default.Route file. Gaussian 98 checks the current working directory for a file of this name when a job is initiated. Settings in the local file take precedence over those in the site-wide file, and options specified in the route section of the job take precedence over both of them.

WARNING

Please DO NOT set a value that exceeds the default settings. For example, you may set the number of processors to less than four but not greater than four.

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