Gaussian

Gaussian is a general-purpose computational chemistry software package initially released in 1970 by John Pople [1] and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople’s use of Gaussian orbitals to speed up molecular electronic structure calculations instead of using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16 [2]. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc. The Gaussian program provides state-of-the-art capabilities for electronic structure modeling. Gaussian is licensed for a wide variety of computer systems. All versions of Gaussian contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

Homepage:

https://gaussian.com/

Installation

Gaussian 16 installation on Linux

Different versions of Gaussian have different installation procedures. The following is our personal experience on installing Gaussian 16 on CentOS and Ubuntu operating systems.

1) Log in to your computer, and open a terminal window. To quickly open a terminal window at any time, press Ctrl+Alt+T. A graphical GNOME Terminal window will pop right up.

2) In one the terminal window, login to your root user.

In Centos execute

su -

and in Ubuntu, you can use

sudo su

3) Add a group named ‘gaussian’.

groupadd -g 1111 gaussian

4) Add your user to the gaussian group. In the following command ‘mehdi’ is my user-id.

usermod -a -G gaussian mehdi

5) Change directory to the /opt directory.

cd /opt/

6) Copy and extract the Gaussian 16 source file to your /opt directory and rename it to g16. You can also copy it if you have already installed it on another machine. For example, I use the following command on my local network.

scp -r mehdi@172.16.13.150:/opt/g16 /opt/

7) Change the permission and owner of the g16 directory. In the following, 1111 is the gaussian group id we created in step 3.

chown -R root:1111 g16

chmod -R 750 g16

8) Exit from the root environment (execute exit), switch to your user, and execute the following commands

mkdir scr

mkdir scr/gaussian

cat <<EOF > .g16setup

export g16root=/opt

export GAUSS_SCRDIR=~/scr/gaussian

source $g16root/g16/bsd/g16.profile

EOF

echo '. ~/.g16setup' >> .bashrc

. .bashrc

9) Enjoy the program suit using the following command

g16 < input-filename > output-filename

Convert .chk to .fchk

To convert .chk file to .fchk format, use the formchk module of the Gaussian program. For example, the following command converts the checkpoint file test.chk to the formatted checkpoint file test.fchk. To obtain the .chk file, you need to insert the “%chk=test.chk” script into the Gaussian input file.

formchk test.chk test.fchk

References

[1] Publisher’s note: Sir John A. Pople, 1925–2004, J. Comput. Chem. 25 (2004) fmv-viii. https://doi.org/https://doi.org/10.1002/jcc.20049.

[2] and D.J.F. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V., g16, Gaussian, Inc., Wallingford CT,. (2016).