Gaussian 03

General Information

Short Description:

Long Description:
GAUSSIAN 03 is a general purpose ab initio electronic structure package that is capable of computing energies, geometries, vibrational frequencies, transition states, reaction paths, excited states, and a variety of properties based on various uncorrelated and correlated wavefunctions.

Category: Applications - Scientific and Engineering: Chemical Engineering
Applications - Scientific and Engineering: Computational Biology
Applications - Scientific and Engineering: Computational Chemistry
Applications - Scientific and Engineering: Materials Science

Vendor/Developer: Gaussian, Inc

Vendor Website: http://www.gaussian.com

Software Website: http://www.gaussian.com

Programming Language:

Terms of Use:

Installation Information

Version: E01      Version Date: 0000-00-00

Installed Site: National Center for Supercomputing Applications

Installed Platform: SGI Altix

Point of Contact: Sudhakar Pamidighantam

Installation Status: Complete

Installation Date: 2006-01-13

Usage Information

Usage URL:

Usage Information:
Please type the following command: qg03 Some command line arguments are -a account (three letter psn) -q queuename -c time (hours:min) The qg script helps submitting jobs with interactive response. The intermediate results are in batch scratch area that is accessible using cdjob . The final output is saved back to same location as the input. The checkpoint files are saved in mass storage (mss.ncsa.uiuc.edu). mss can be accessed using msscmd commands ( try man msscmd for more info) or ssh command.

User Guide Homepage:

License Information

Number of Licenses:

User Fee:

Type of License: N/A

Type of Installation: Available to all allocated users

Distribution Information: