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WebMO - Computational chemistry on the WWW
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September 3, 2010
Gaussian 94 Installation Instructions for Linux

  1. Obtain Gaussian 94
    Gaussian 94 is a commercial software product and must be purchased from Gaussian, Inc.
  2. Create a tar file from the tape distribution if necessary
    % su
    # cd /download_dir
    # tar xvof /dev/tape
    # tar cvf g94.tar g94
    # exit
  3. Verify that the following packages have been installed on the Linux workstation:
    egcs or gcc
    libc
    f2c (download from: webmo.net, redhat.com, sourceforge.net)
    This can be checked using the following command:
    % rpm -qa | grep package
    Note that f2c is not installed by default and will likely have to be added from the Red Hat Linux Power Tools Applications CD-ROM with:
    % su
    # mount /mnt/cdrom
    # cd /mnt/cdrom/i386
    # rpm -Uhv f2c-19991109-2.i386.rpm
    # umount /mnt/cdrom
    # exit
  4. Extract g94 files
    % su
    # cd /usr/local
    # tar xvof /download_dir/g94.tar
    # chown -R root:root g94
  5. Compile g94
    # /bin/csh
    # setenv g94root /usr/local
    # cd $g94root/g94
    # bsd/install >& install.log
    # bsd/bld94 >& bldg94.log (takes a while)
  6. Change file permissions
    # cd /usr/local/g94
    # chmod -R o+r *
  7. Isolate version of g94 with a symbolic link
    # cd /usr/local
    # mv g94 g94E2 (or appropriate version)
    # ln -s g94E2 g94
    # exit
  8. Setup a user to run g94 and do a test run
    % cd ~
    % mkdir g94
    % cd g94
    % vi g94setup
    i (to enter insert mode)
    setenv g94root /usr/local
    setenv GAUSS_SCRDIR /tmp
    source $g94root/g94/bsd/g94.login
    <Esc>:wq (to quit and save)
    % source g94setup
    % cp -p /usr/local/g94/tests/com/test001.com test001.com
    % cp -p /usr/local/g94/tests/alpha-osf1/test001.log test001.log.alpha
    % g94 < test001.com > test001.log.linux
    % tail test001.log.alpha
    % tail test001.log.linux
  9. Optionally, setup g94 system policies such as max disk space
    % su
    # cd /usr/local/g94
    # vi Default.Route
    i (to enter insert mode)
    -#- MaxDisk=512MB
    <Esc>:wq (to quit and save)
    # exit

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