Gaussian 16

Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists, and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available.

Gaussian 16 Rev. C.01 is now available on RNC.

All Gaussian 16 jobs shall be submitted through the PBS job scheduler to the queues. You can submit serial, shared-memory parallel, and Linda parallel jobs to different queues.

Before submitting a job users has to set an environment path at their account to get access to all g16 executables and your account has to be added to the Gaussian group. Please submit a request on the Helpdesk portal with your computational ID for adding your account to the g16 group.


Click Here to fillup the request form to access the Gaussian directory.


Environmental set up to use Gaussian16:

Gaussian 16 is installed in the directory /apps/GAU16/avx2/g16. The Gaussian 16 system includes paths and initialization files to set up the user environment for running the program. 

To set the path of g16 for your account follow the below steps:

  1. For Csh users run the following command, it will source g16setup.csh file and set the paths for the g16root and GAUSS_SCRDIR

          $ source /apps/GAU16/avx2/g16setup.csh

  1. For Bash users run the following command, it will source file and set the paths for the g16root and GAUSS_SCRDIR

         $ source /apps/GAU16/avx2/

  1. Files in /localscratch/<userID> older than 7 days are removed automatically
  2. Using ssh for multi-node jobs

Gaussian 16 multi-node jobs use Linda libraries.Linda by default uses ‘rsh’ to communicate across multiple nodes. However the RN cluster is only enabled with ‘ssh’ for communication. To use Linda with ‘ssh’ please include the following directive in your job scripts:

csh users:   
setenv GAUSS_LFLAGS ‘-opt “Tsnet.Node.lindarsharg: ssh”‘
sh/bash users:   
export GAUSS_LFLAGS =’-opt “Tsnet.Node.lindarsharg: ssh”‘

sample job script

#### PBS environment setting
#PBS -N G_job
#PBS -l nodes=1:ppn=48
#PBS -q <any queue which are available>
#PBS -o Output.txt
#PBS -e Error.txt
#### Entering Working directory
####sourcing the Gaussian file to set g16root, GAUSS_SCRDIR and g16.profile(bash users) | g16.login(csh users)
source /apps/GAU16/avx2/         #### for bash users
### OR
source /apps/GAU16/avx2/g16setup.csh         #### for csh users
 g16 <input file name> outputfile name       

Software documentation:

Please visit this link to get help on g16