Software at OSC |
Gaussian 03IntroductionGaussian 03 is a connected system of programs for performing semiempirical, ab initio, and density functional molecular orbital (MO) calculations. VersionVersion 03 D01 is currently available at OSC. AvailabilityGaussian 03 is on the Glenn Cluster and the BALE Cluster. UsageUsers are encouraged to switch to g09 as the simplest way to avoid problems on the new (circa Sep. 2009) nodes of Glenn with g03 (usually during frequency calculations and involving l302.exe). Workarounds using the queuing system are presented here. As of March 30, 2007, all users must sign one or more new authorization agreements to use Gaussian 03 To execute: module load g03 Note: unlike as was the case for g98, g03 is not wrapped with an OSC shell script. Instead, the module command sets some environment variables including PATH which puts the g03 command set in the users path. If TMPDIR is set, the variable GAUSS_SCRDIR will be set to $TMPDIR. Please inspect your environment to see other variables which are set. DocumentationDocumentation for g03 is no longer available at http://www.gaussian.com. NotesOSC does not have the distributed parallel version (LINDA) of Gaussian. Parallelism of Gaussian at OSC is only via shared memory. Consequently, do Not request more than one node for Gaussian jobs on OSC's Clusters. For information on converting old checkpoint files to this version of Gaussian, please see the FAQ. CitationsSee the program output for the primary citation. Use of NBO capabilities (link 607) should be cited separately as: NBO Version 3.1, E.D. Glendening, A.E. Reed, J.E. Carpenter, and |
