Gaussian

Last Update: 27 Nov. 2024

Gaussian is a molecular orbital calculation program package developed mainly by Carnegie-Mellon University’s Pople. Gaussian is widely used in the field of computational chemistry and is a world-renowned application software due to its clear program structure and stability of calculations.


Available users

Gaussian 16 Rev.C 01 is not compatible with GENKAI’s GPU (H100), and GPU calculations are currently not possible.

Kyushu Univ. users Academic users Non-academic users
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Site license (Kyushu University only)

Installation on equipments owned, leased, operated, or managed by Kyushu University in the applicable campuses:

Module

Module name Version
gaussian 16 C.01
Refer to the following page for the usage of modules:
Module usage

Usage

When you cannot execute "g16" with the following settings, please contact us at this email address. request[at]iii.kyushu-u.ac.jp

Setup Environment (module)

The scratch directory (~/scratch) under the home directory is set as the scratch file output destination. Please delete scratch files that are no longer needed.

$ module load gaussian
$ export GAUSS_SCRDIR=$HOME/scratch

Please make a working directory in your home directory.

$ mkdir ~/scratch

Gaussian program extension filename

The Gaussian program filename must have the extension “.com”.
In the Gaussian, the .com file is the input file, and the .log file is the output file.

Execution

Gaussian can consume large amounts of memory and disk, depending on the size of the calculation. Gaussian should be executed as a batch job.

When using multiple jobs within a node

When using only CPU (exclusive use)
#!/bin/bash

#PJM -L rscgrp=a-batch
#PJM -L node=1
#PJM -L elapse=2:00:00
#PJM -j

module load gaussian
export GAUSS_SCRDIR=$HOME/scratch/$PJM_JOBID

g16 -c=0-31 water.com
When using only CPU (shared use)
#!/bin/bash

#PJM -L rscgrp=a-batch
#PJM -L vnode-core=32
#PJM -L elapse=2:00:00
#PJM -j

module load gaussian
export GAUSS_SCRDIR=$HOME/scratch/$PJM_JOBID

CPULIST=`numactl --show |grep physcpubind |sed "s/ /,/g" |cut -d"," -f2- |sed "s/,$//"`
OPT="-c=$CPULIST"

g16 $OPT water.com
When using only CPU with multiple nodes
#!/bin/bash

#PJM -L rscgrp=a-batch
#PJM -L node=2
#PJM -L elapse=2:00:00
#PJM -j

module load gaussian
export GAUSS_SCRDIR=$HOME/scratch/$PJM_JOBID

g16 -w="`cat ${PJM_O_NODEINF} | tr "\n" "," | sed s/,$//`" -s=/bin/pjrsh water.com

Notes

If the checkpoint file created with GENKAI cannot be read with GaussView (Windows version)

There is a possibility that the checkpoint file (binary) created on GENKAI cannot be read by the Windows version of GaussView.
In that case, please try converting the file using the steps below.

  1. Save the checkpoint file (*.chk) on GENKAI using the formchk command.
    Convert to formatted checkpoint file (*.fck).
  2. Transfer the generated fck file to your PC.
  3. Binaryize with the UnFchk command of Gaussian 16W on your PC. (chk file generation)
  4. Read the created chk file using GaussView.

References

Manual

You can obtain detailed information about Gaussian (online manual, product introduction, analysis examples, etc.) from the Gaussian Inc. homepage https://www.gaussian.com/.

Sample program

There is a sample program in the /home/app/Gaussian/16.C.01/g16/tests/com/ directory on the login node.