Gaussian16 / GaussView6

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.

Only inter-node parallel execution is supported.

Version Module File Name System A System B/C/G Cloud System
Gaussian16 Rev C.02 (default) gaussian16/c02 + + -

Version Module File Name SystemA System B/C/G Cloud System
GaussView6 Rev 6.1.1 (default) gaussian16/c02 + + -

+ ： 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 gaussian16

Example of a batch job script that runs in 4 parallel in node. Please refer to Batch Processing for how to use batch. 

#!/bin/bash
#============ Slurm Options ===========
#SBATCH -p gr19999b
#SBATCH -t 1:00:00
#SBATCH --rsc p=1:t=4:c=4:m=120G
#============ Shell Script ============
set -x

srun g16 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.

$ subg16 queue_name input_file [slurm_command_option ...]

$ subg16 gr19999b water.com --rsc p=1:t=4:c=4:m=30G -t 1:00:00

Gaussian allows calculations that have been interrupted in the middle of a calculation, due to a wall-time limit etc, to resume from the middle of the calculation.

Specify the options as follows. Specify any file name for 'Checkpoint file name'.

%CHK='Checkpoint file name'.chk
#OPT=RESTART

No special operations are required. If the input file has the option %CHK=checkpoint-filename.chk, a chk file is generated when the calculation is interrupted. When you execute next time, if the input file has #OPT=RESTART, the chk file is read and the calculation is resumed from where it was interrupted.

$ tssrun --x11 gview.sh

Please note that GaussView is a GUI application, so please use MobaXterm or FastX to connect to the supercomputer.

GaussView sometimes works normally by adding -soft option and enabling software rendering at startup.

$ tssrun --x11 gview.sh -soft

None.