gaussian_nolinda.pbs

#!/bin/bash

## University of New Mexico Center for Advanced Research Computing
## Dr. Ryan Johnson, May 13, 2015
## PBS submission script to run Gaussian 09 code on a single node

#PBS -l nodes=1:ppn=8
#PBS -l walltime=24:00:00
#PBS -S /bin/bash
#PBS -N gauss


#Load Gauss module
module load gaussian/g09/C.01

cd $PBS_O_WORKDIR

# This pbs script contains the Gaussian .com file below. 
# Set certain parameters with the following variables and 
# they are expanded below.

# Determine the number of processors allocated to this job
export PROCS=`cat $PBS_NODEFILE | wc -l`

METHOD="B3LYP"
BASIS="TZVP"

CHARGE=0
MULTIPLICITY=1


CHKPNT="chkpoint.chk"
LOGFILE=$METHOD-$BASIS.log


#----------------------".com" file ----------------------------------
#

g09 << EOF >$LOGFILE
%NProcShared=$PROCS
%Chk=$CHKPNT
#n $METHOD/$BASIS Opt=VeryTight  Integral(UltraFineGrid)

 Comment line 

$CHARGE $MULTIPLICITY
C  
H   1 B1
H   1 B2 2 A2
H   1 B3 2 A3 3 D3
H   1 B4 2 A4 3 D4
Variables:
B1        1.07000
B2        1.07000
A2      109.47100
B3        1.07000
A3      109.47128
D3      240.00003
B4        1.07000
A4      109.47135
D4      120.00010


EOF