Setting up Gaussian09 on Ubuntu

This has worked without issues on Ubuntu 15.04 and above to install the Gaussian 09 binaries.

  1. Copy all Gaussian files to a folder under the home folder, for example
  1. Create a scratch directory, for example
  1. Create a file at the same folder to set environment variables, for example

with the following content

alias g09="/home/user/g09/g09"
export g09root = "/home/user"
export GAUSS_EXEDIR="/home/user/g09"
export GAUSS_SCRDIR="/home/user/g09scratch"
export g09root GAUSS_SCRDIR
  1. Source the parameters by including the line
source /home/user/.login

at the end of the /home/user/.bashrcfile.
5. Jobs can be run from the terminal at the job file location simply by issuing the command

g09 filename

A. In different systems g09 will complain of different missing libraries. Typically sudo apt-get install of the missing libraries will solve this. Some frequent missing libraries and packages are:

B. Some scripts may not run if you are compiling the executables, requiring some modifications:
sed -i 's/gau-machine/.\/gau-machine/' *
sed -i 's/set-mflags/.\/set-mflags/' bldg09
sed -i 's/bsd\/set-mflags/.\/bsd\/set-mflags/' bldg09
sed -i 's/gau-hname/.\/gau-hname/' set-mflags
sed -i 's/cachesize/.\/cachesize/' set-mflags
cp gau-unlimit ..
cp cachesize ..
cp set-mflags ..
cp ../gau-machine .
sed -i 's/getline/get_line/' fsplit.c

C. Gaussian may complain that files are world accessible. The easiest way to solve this issue is to grant read/write permission only to user.

sudo chown -R root:gauss09 g09
sudo chmod -R o-rwx g09
sudo chmod -R 777 gv

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