Gaussian09

The Modules software package can dynamically switch and set the environment settings required to use the application by executing the module command. And you can change the environment settings easily when you switch to the different version of the application. Please refer to Modules for details.

You can check a list of available module files with the module avail command.

GaussView5 is not available due to system incompatibility

Version Module File Name SystemA System B/C/G Cloud System
Gaussian09 Rev E.01(default) gaussian09/e01 + + -

+ ： Available for all users
AU ： Available for academic users only
KU ： Available for Kyoto University members only
- ： Not available

You need to register from the User Portal to use Gaussian.

Gaussian is an electronic structure modeling program. It allows users to investigate and estimate characteristics of molecules and reactions in various conditions from the basic formula of quantum mechanics. Gaussian can be used for investigating characteristics which are impossible or difficult to make observations by the experimentation.

On every updates, Gaussian is reinforced by functional expansion of the ONIOM method and the solvation model, addition of new functions, and many other new features. It is also consolidated in its parallel computation capability. For more details, please refer to the information at Official Gaussian Website.

  • Single point energy calculation
    • Energy calculation of molecular systems, Molecular Orbital Method Calculation, and prediction of multiple moments and atomic charges
  • Structure optimization
    • Potential energy, optimization and convergence criteria, minimization, and transition structure search
  • Calculation of vibration frequency
    • Calculation of vibration frequency, interpretation of normal vibration, and characterization of stationary point
  • ONIOM functions
    • Modeling process on a high accuracy layer
    • Customization and efficient ONIOM calculation of molecular mechanics
    • ONIOM calculation of electric and electromagnetic properties

  • Chemistry
  • Chemical engineering
  • Biochemistry
  • Physics, etc.

Execute the module command to set up the environment. (Load the version of the module file you want to use).

$ module load gaussian09

Example of a batch job script.

#!/bin/bash
#============ Slurm Options ===========
#SBATCH -p gr10001d     #Speciry Job queue (partition) 
#SBATCH --rsc p=1:t=4:c=4:m=1G
#============ Shell Script ============
set -x

export OMP_PROC_BIND=true

srun g09 test0000.com

For inter-node parallel execution, you need to describe %NprocShared= in the input file to specify the number of parallels. And you need to describe %Mem= to specify the amount of memory to be used in the input file. Please note that the %Mem should be slightly less than the amount of memory specified in the job script, as Gaussian memory usage may exceed the %Mem.

  • Example：If you want to use 4 parallel and 12 GB of memory. 
    %NprocShared=4
%Mem=12GB

The subg command is used for submitting batch jobs by specifying queue names, input files, etc. It is simpler to submit batch jobs than to write job scripts.

subg09 queue_name input_file  [-scrdir dir] [qsub_command_option ...]

$ subg09 gr19999b water.com --rsc p=1:t=4:c=4:m=30G