Difference between revisions of "Gaussian"

Revision as of 01:32, 8 August 2015

Gaussian 09

Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

Gaussian Users Reference

http://www.gaussian.com/g_tech/g_ur/g09help.htm

Sample Script file to Submit Gaussian jobs on Magus.

#!/bin/bash
#BSUB -J g09linda
#BSUB -q med_hsw
#BSUB -e %J.err
#BSUB -o %J.out
#BSUB -n 32
 
source /snufs/apps/Gaussian/g09/gauss.sh
 
INPUT_FILE=/snufs/home/deepak/gaussian/A1_II.com;


#Do not change anything below this line
LINDA=`cat $LSB_DJOB_HOSTFILE | uniq | tr '\n' "," | sed 's|,@@@PRE10@@@lt;td ' > sed 's|,|,|g' `
NODECOUNT=`cat $LSB_DJOB_HOSTFILE | uniq | wc -l`
## Appendinglinda worker configration in INPUT FILE
NPROCSHARED=`expr ${LSB_DJOB_NUMPROC} / $NODECOUNT`
echo %NProcShared= $NPROCSHARED > $INPUT_FILE.$LSB_JOBID
echo %LindaWorkers=$LINDA >> $INPUT_FILE.$LSB_JOBID
cat $INPUT_FILE >> $INPUT_FILE.$LSB_JOBID
env > log.env
g09 $INPUT_FILE.$LSB_JOBID