#!/bin/bash
#PBS -N test
#PBS -l nodes=1:ppn=8
#PBS -l walltime=8:00:00
#PBS -j oe
### this will send and email when your job's status changes
### Specify the app to run here ###
### ###
cd $PBS_O_WORKDIR
export g09root="/codes/G09"
export GAUSS_SCRDIR=$PBS_O_WORKDIR
#GAUSS_SCRDIR="/GAUSS_SCRATCH"
#export g09root GAUSS_SCRDIR
. $g09root/g09/bsd/g09.profile
## AND NOW WE DO A CALCUATION
## g09 test.com
g09 nofre.com
## g09 opt.com
### include any post processing here ###
### ###
#
exit 0
qst2
%chk=ts-ch3oh-o2.chk
%nprocshared=8
%mem=16gb
# HF/6-31G* opt(qst2)
reactants
0,3
C -3.177481 1.256011 -0.187008
O -2.284301 2.342144 -0.515577
O 0.492876 -1.214734 -0.800401
O 0.426581 -1.291085 0.456829
H -4.238756 1.523717 -0.259563
H -2.955856 1.011776 0.884952
H -2.897823 0.467761 -0.819904
H -2.002079 2.824345 0.282715
products
0,3
C -1.645926 -0.498130 -1.077528
O -0.653966 -0.919073 -0.210084
O -0.966639 2.622203 -0.355541
O -1.547804 2.285127 0.638756
H -1.389444 1.733866 -1.118653
H -2.380255 0.183607 -0.458397
H -1.835573 -1.384190 -1.610873
H -0.680901 -0.013826 0.290209
----------------------------------------------------------------------------------------------------------
qst3
%chk=ts-ch3oh-o2.chk
%nprocshared=8
%mem=16gb
# HF/6-31G* opt(qst3)
reactants
0,3
C -1.831936 -0.455294 -1.000156
O -0.493883 -0.890046 -0.235749
O -0.766284 1.611589 -0.147007
O -1.805811 1.258415 0.542778
H -1.655954 0.534975 -1.543149
H -2.343630 -0.276478 -0.109751
H -2.120258 -1.175328 -1.691490
H -0.381442 -0.063029 0.144704
products
0,3
C -1.900815 -0.845392 -0.927500
O -0.665315 -0.785582 -0.219485
O -1.001482 1.767697 -0.378953
O -1.532152 1.101734 0.691260
H -0.132511 1.357497 -0.774537
H -2.655260 0.101360 -0.672792
H -1.549617 -1.018987 -1.970438
H -0.674073 0.069990 0.341985
transition state
0,3
C -1.645926 -0.498130 -1.077528
O -0.653966 -0.919073 -0.210084
O -0.966639 1.622203 -0.355541
O -1.612905 1.247369 0.750135
H -1.389444 0.733866 -1.118653
H -2.380255 0.183607 -0.458397
H -1.835573 -1.384190 -1.610873
H -0.680901 -0.013826 0.290209
------------------------------------------------------------------------------------------------
direct ts opt file
%chk=ts-ch3oh-o2.chk
%nprocshared=8
%mem=16gb
# BLYP/6-311+G** opt(calcall,ts,noeigen,maxcycle=1000, Cartesian) freq scf=maxcycle=1000 nosymm
this is a test for ts
0,3
C -1.645926 -0.498130 -1.077528
O -0.653966 -0.919073 -0.210084
O -0.966639 1.622203 -0.355541
O -1.547804 1.285127 0.638756
H -1.389444 0.733866 -1.118653
H -2.380255 0.183607 -0.458397
H -1.835573 -1.384190 -1.610873
H -0.680901 -0.013826 0.290209
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