Tuesday, July 7, 2020

Gaussian software Installation

GAUSSIAN
Installation

Here I am showing step by step guide to install Gaussian software in your ubuntu-desktop or any UNIX platform as well in the HPC server.

step-1

Extract the Gaussian from its .tar.gz file using the following command

 tar -xzvf G09-E01.tar.gz

g09 folder will be extracted which contains the necessary executable files.  

step-2

Make a scratch directory and use the command "pwd" to know the path to scratch.

step-3

Edit the .bashrc script using "vi" command

vi ~/.bashrc

step-4

Define Gaussian root, scratch, and source the g09.login or g09.profile in the .bashrc script as mentioned.

g09root="/home/username/path_to_Gaussian/"
GAUSS_SCRDIR="/home/username/path to scratch folder"
export g09root GAUSS_SCRDIR
source $g09root/g09/bsd/g09.profile

step-5

Source the .bashrc script using the command,

source  ~/.bashrc

step-6

Test run your test job

step-7 (optional)

If you get an error like Gaussian09 Error (l1.exe omode 33261 compare 7), then no need to be worry, just put the following command.

chmod -700 /home/username/path_to_Gaussian/g09

I hope this will be helpful for computational chemistry researchers in the Gaussian installation.