Advanced Computing Research Centre

Gaussian

Description

Gaussian version 03 is currently installed.

Links

• Visit the Gaussian home page.

Using Gaussian

IMPORTANT NOTE: Our licensing agreement with Gaussian Inc allows for the use of their programs ONLY for academic research purposes. NO use for commercial development, or software application being developed for commercial release is permitted. NO use of these programs to compare the performance of Gaussian programs with their competitors' products (i.e. Molpro, Jaguar, etc) is allowed. The source code CANNOT be used or accessed by any individual involved in the development of computational algorithms that may compete with those of Gaussian Inc. The source code or binaries CANNOT be copied or made available for use outside of Bristol University.

Our license agreement with Gaussian, Inc. requires that all academic work created using the Gaussian package cite the use of Gaussian.

The required and proper citation information may be found on the Gaussian website at http://www.gaussian.com/citation_g03.htm.

Only the serial version of Gaussian is installed on BlueCrystal.

If you wish to use Gaussian, email hpc@rtis.bris.ac.uk requesting it is made available to you. This request will signify your agreement to the license conditions above.

Always write the Gaussian scratch files to scratch space on the node. If you try to write them to your own disk space, the program will run very slowly, and also put a big load on the filesystem.

Where possible you should set the program to recalculate integrals, rather than storing them in a file. This is because disk I/O is slow compared to CPU speed, and so slows the program down as well as imposing a big load on the disk. The keyword is SCF=Direct (this is the default proceedure).

For estimating the amount of memory needed, please see this page of the Gaussian online manual http://www.gaussian.com/g_ur/m_eff.htm.

Gaussian 03 rev C 02 is installed on BlueCrystal.

Documentation for Gaussian is available on the gaussian web site http://www.gaussian.com/ (go to Tech Info)

Here is an information command:
ghelp [topic]
or
ghelp [topic] [sub-topic] ...
type ghelp to get a list of topics.

Some defaults are set in the file /usr/local/g03/g03/Default.Route, if they are not suitable for your job, you can override them with directives in your input file.

There are a number of utilities supplied with Gaussian:
* c8603 - Converts checkpoint files from previous program versions to Gaussian 03 format.
* chkchk - Displays the route and title sections from a checkpoint file.
* cubegen - Standalone cube generation utility.
* cubman - Manipulates gaussian-produced cubes of electron density andelectrostatic potential (allowing them to be added, subtracted, and so on).
* formchk - Converts a binary checkpoint file into an ASCII form suitable for use with visualization programs and for moving checkpoint files between different types of computer systems.
* freqchk - Prints frequency and thermochemistry data from a checkpoint file. Alternate isotopes, temperature, pressure and scale factor can be specified for the thermochemistry analysis.
* freqmem - Determines memory requirements for frequency calculations.
* gauopt - Performs optimizations of variables other than molecular coordinates.
* mm - Standalone molecular mechanics program.
* newzmat - Conversion between a variety of molecular geometry specification formats.
* testrt - Route section syntax checker and non-standard route generation.
* unfchk - Convert a formatted checkpoint file back to its binary form (e.g., after moving it from a different type of computer system).

Template job submission script

#!/bin/bash
# Gaussian 03 Job Submission Script
#
# Serial Version
#
#PBS -j oe
#PBS -o g03.test.output


# Set the working directory for the job ---------------------------------
#
# Set this to the full path of your working directory:

export RUNDIR="/exports/gpfs/iszcjw/src/gaussian/g03-test"


# Set the following to include any run flags/input files etc. -----------

export RUNFLAGS="test161.com"



# DO NOT CHANGE ANYTHING BELOW THIS LINE --------------------------------
# -----------------------------------------------------------------------

# Set up the Gaussian environment
#
export GAUSS_SCRDIR="/local"

export g03root=/exports/gpfs/usrlocal/g03

. /exports/gpfs/usrlocal/g03/g03/bsd/g03.profile

# Name of application ---------------------------------------------------

export APPLICATION="/exports/gpfs/usrlocal/g03/g03/g03"


# Change into the working directory -------------------------------------

cd $RUNDIR

# Execute the code ------------------------------------------------------

$APPLICATION < $RUNFLAGS