Gaussian

Access

Please contact us if you require Gaussian access. It is controlled on a case-by-case basis and requires membership in a security group.

When you are not a member of this security group, you can still load the module, but you will not only be able to run Gaussian.

FASRC provides the module and basic instructions on how to launch Gaussian, but we do not provide support specifics on how to run Gaussian. For how to run Gaussian, refer to Gaussian documentation or your department.

Running Gaussian

Example batch file runscript.sh:

#!/bin/bash
#SBATCH -J my_gaussian      # job name
#SBATCH -c 1                # number of cores
#SBATCH -t 01:00:00         # time in HH:MM:SS
#SBATCH -p serial_requeue   # partition
#SBATCH --mem-per-cpu=800   # memory per core
#SBATCH -o rchelp.out       # standard output file
#SBATCH -e rchelp.err       # standard error file

module load gaussian/16-fasrc04

g16 CH4_s.gjf

where CH4_s.gjf is:

%chk=CH4_s.chk
# B3LYP/6-31G(d) Opt Freq

Methane Single Point and Frequency

0 1
C
H 1 r1
H 1 r2 2 a1
H 1 r3 2 a2 3 d1
H 1 r4 2 a3 3 d2

r1 = 1.086
r2 = 1.086
r3 = 1.086
r4 = 1.086
a1 = 109.4712
a2 = 109.4712
a3 = 109.4712
d1 = 120.0
d2 = 240.0

To submit the job:

sbatch runscript.sh

Versions

You can search for gaussian modules with the command module spider gaussian:

[jharvard@boslogin02 ~]$ module spider gaussian

---------------------------------------------------------------------------------------
gaussian:
---------------------------------------------------------------------------------------
Description:
Gaussian, a computational chemistry software program

Versions:
gaussian/16-fasrc01
gaussian/16-fasrc02
gaussian/16-fasrc03
gaussian/16-fasrc04

And to see the details about a particular module, use commands module spider or module display:

[jharvard@boslogin02 ~]$ module spider gaussian/16-fasrc04

--------------------------------------------------------------------------------------- 
gaussian: gaussian/16-fasrc04
--------------------------------------------------------------------------------------- 
Description:
Gaussian, a computational chemistry software program

This module can be loaded directly: module load gaussian/16-fasrc04

Help:
gaussian-16-fasrc04
Gaussian, a computational chemistry software program

[jharvard@boslogin02 ~]$ module display gaussian/16-fasrc04
--------------------------------------------------------------------------------------- 
/n/sw/helmod-rocky8/modulefiles/Core/gaussian/16-fasrc04.lua:
--------------------------------------------------------------------------------------- 
help([[gaussian-16-fasrc04
Gaussian, a computational chemistry software program
]], [[
]])
whatis("Name: gaussian")
whatis("Version: 16-fasrc04")
whatis("Description: Gaussian, a computational chemistry software program")
setenv("groot","/n/sw/g16_sandybridge")
setenv("GAUSS_ARCHDIR","/n/sw/g16_sandybridge/g16/arch")
setenv("G09BASIS","/n/sw/g16_sandybridge/g16/basis")
setenv("GAUSS_SCRDIR","/scratch")
setenv("GAUSS_EXEDIR","/n/sw/g16_sandybridge/g16/bsd:/n/sw/g16_sandybridge/g16/local:/n/sw/g16_sandybridge/g16/extras:/n/sw/g16_sandybridge/g16")
setenv("GAUSS_LEXEDIR","/n/sw/g16_sandybridge/g16/linda-exe")
prepend_path("PATH","/n/sw/g16_sandybridge/g16/bsd:/n/sw/g16_sandybridge/g16/local:/n/sw/g16_sandybridge/g16/extras:/n/sw/g16_sandybridge/g16")
prepend_path("PATH","/n/sw/g16_sandybridge/nbo6_x64_64/nbo6/bin")

GaussView

RC users can download the GaussView clients from our Downloads page. You must be connected to the FASRC VPN to access this page. Your FASRC username and password are required to log in. Download the version you need for your specific laptop/desktop.

Note: We do not have license for GaussView on the cluster. It needs to be run locally. 

MacOS

1. Move the downloaded file to the ‘Applications’ folder
2. Unarchive it
3. Double click on the gview icon located in gaussview16_A03_macOS_64bit.

Windows

1. Right-click the downloaded file and select “Extract All”.
2. After the extraction, in the Downloads folder, navigate to GV16_Windows -> GV16 -> gaussview16_A03_windows_program_64bit
3. Double click on “setup.exe”.
4. Follow the GaussView Setup Wizard
   1. For the Registration, the Serial is provided in the same folder as “setup.exe” (you may leave other fields empty).
   2. Go through the installation steps.
   3. Click “Finish”.
5. Open GaussView from the Start menu or desktop icon.
6. A pop up will appear saying “Gaussian is not installed”. Click on OK and OK. This would now open the GaussView interface.

Troubleshooting

Failed to locate data directory

On your MacOS, if you see a message similar to what is shown on the image here:

you can safely remove the data folder by executing this command on your terminal: rm -rf /private/var/<path-to-ddata>

GaussView doesn’t open

In the case GaussView doesn’t open on MacOS, do the following:

Go to the Applications folder > gaussview16 folder > Right click on gview and choose “Show Package Contents” (see below)

Go to the Contents folder of gview > MacOS folder > Right click on the gview executable and choose “Open”

 

A pop up will appear saying “Gaussian is not installed”. Ignore it and click on OK. This would now open the gview interface.