Gaussian03

Description

Gaussian 03 performs semiempirical and ab initio molecular orbital (MO), density functional, and molecular mechanics calculations.

Documentation

The Gaussian03 documentation can be found at www.gaussian.com.

Running

For more detailed information see www.msi.umn.edu/software/gaussian03/details.html.
• First load the Guassian03 module

  module load g03

• Next run the qg03 submission script

  qg03 [options] input_file

  for submitting the Gaussian job, input_file, to the queue. The command

  qg03 -h

  prints out the options list for the qg03 command.

Version:03 Revision B.01
Labs: IBM Power4, IBM SP, Basic Sciences Computing Lab
System(s): All UNIX workstations and servers
Categories: Chemistry, Molecular Modeling, NMR