Most people would use a precompiled and pre-installed copy of gaussian on their local computational grid. If you do, however, purchase your own copy, or work at an institution with a site license, then you can install gaussian on your local beowulf cluster (or over-powered desktop).
And it's easy. I've presumed that your username is verahill, and your group is verahill.
And it's easy. I've presumed that your username is verahill, and your group is verahill.
You need csh
sudo apt-get install csh
Next set up a destination directory
mkdir /opt/gaussian
sudo chown verahill:verahill /opt/gaussian
copy the gaussian binaries to /opt/gaussian/g09 so that you have
/opt/gaussian/g09
|-- basis
|-- bsd
`-- tests
|-- com
|-- ia64
`-- newz
Gaussian wants almost everything to be executable
chmod +x /opt/gaussian/g09/*
chmod +x /opt/gaussian/g09/bsd/*
cd /opt/gaussian/g09
csh bsd/install
Next, edit your ~/.bashrc and add (anywhere)
export g09root=/opt/gaussian
export GAUSS_SCRDIR=/scratch
. /opt/gaussian/g09/bsd/g09.profile
export PATH=$PATH:/opt/gaussian/g09/bsd:/opt/gaussian/g09/local
Source your bashrc to make changes take effect immediately:
source ~/.bashrc
You need to edit the bashrc of anyone wanting to use gaussian
And you're done!
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