wiki:cypress/Gaussian 09

Gaussian 09

Use of the Gaussian 09 software requires you to be in the gaussian group. Contact us to have your account added.

Example Slurm Script

#!/bin/bash
#SBATCH --partition=defq        # Partition
#SBATCH --qos=long              # Quality of Service
#SBATCH --job-name=wb97xd_dz    # Job Name
#SBATCH --time=168:00:00        # WallTime
#SBATCH --nodes=1               # Number of Nodes
#SBATCH --ntasks-per-node=1     # Number of tasks (MPI presseces)
#SBATCH --cpus-per-task=8       # Number of processors per task OpenMP threads()
#SBATCH --gres=mic:0            # Number of Co-Processors
#SBATCH --mem=28000
#SBATCH --export=ALL

module load gaussian09/d.01

g09<<EOF>> /lustre/project/hpcstaff/fuji/rpascal/c3dist8/inindisila_wb97xd_dz_ccpvtz.log

%chk=inindisila_wb97xd.chk
%nproc=8
%mem=28000MB
#wB97XD/6-31G(d) SYMM=LOOSE OPT TEST

C3 in,in-disilaphane

0 1
14    0.000000    0.000000   -2.212200
 1    0.000000    0.000000   -0.762779
 1    0.000000    0.000000    0.856587
14    0.000000    0.000000    2.314631
 1    3.903992   -0.740192   -5.279065
 1   -1.310971    3.751052   -5.279065
 1   -2.593021   -3.010861   -5.279065
 1    1.854537    0.364594   -4.512189
 1   -1.243016    1.423779   -4.512189
 1   -0.611521   -1.788373   -4.512189
 1    4.834475   -2.653871   -4.001207
 1   -0.118917    5.513714   -4.001207
 1   -4.715557   -2.859842   -4.001207
 6    3.405706   -1.094823   -4.386402
 6   -0.754708    3.496840   -4.386402
 6   -2.650998   -2.402017   -4.386402
 6    2.239410   -0.477523   -3.950418
 6   -0.706158    2.178148   -3.950418
 6   -1.533252   -1.700624   -3.950418
 6    3.928376   -2.163368   -3.670787
 6   -0.090656    4.483757   -3.670787
 6   -3.837720   -2.320389   -3.670787
 6    0.000000    1.804236   -2.800219
 6    1.562514   -0.902118   -2.800219
 6   -1.562514   -0.902118   -2.800219
 6    0.619136    4.142755   -2.526698
 6    3.278163   -2.607565   -2.526698
 6   -3.897299   -1.535189   -2.526698
 6    0.666310    2.820061   -2.086017
 6    2.109090   -1.987072   -2.086017
 6   -2.775400   -0.832989   -2.086017
 1    1.152027    4.902228   -1.970957
 1    3.669440   -3.448798   -1.970957
 1   -4.821467   -1.453429   -1.970957
16    1.658487    2.462904   -0.620571
16    1.303694   -2.667744   -0.620571
16   -2.962181    0.204840   -0.620571
 1    0.132384    3.873784    0.619795
 1    3.288603   -2.051540    0.619795
 1   -3.420987   -1.822243    0.619795
 1    2.103862   -0.743850    0.627799
 1   -0.407738    2.193923    0.627799
 1   -1.696124   -1.450073    0.627799
 6    0.453885    2.842690    0.752816
 6    2.234899   -1.814421    0.752816
 6   -2.688784   -1.028269    0.752816
 1    1.996587    4.626484    1.955163
 1    3.008359   -4.042337    1.955163
 1   -5.004946   -0.584146    1.955163
 6    1.130210    2.672547    2.091295
 6    1.749389   -2.315064    2.091295
 6   -2.879599   -0.357483    2.091295
 6    1.908021    3.733431    2.561097
 6    2.279235   -3.519110    2.561097
 6   -4.187257   -0.214321    2.561097
 6    1.017328    1.499806    2.870436
 6    0.790206   -1.630935    2.870436
 6   -1.807534    0.131129    2.870436
 6    2.568283    3.664350    3.779191
 6    1.889278   -4.056373    3.779191
 6   -4.457561    0.392023    3.779191
 6    1.701678    1.450127    4.092002
 6    0.405008   -2.198760    4.092002
 6   -2.106686    0.748633    4.092002
 1    3.161080    4.502567    4.120813
 1    2.318797   -4.988859    4.120813
 1   -5.479878    0.486292    4.120813
 6    2.465979    2.514869    4.551031
 6    0.944951   -3.393035    4.551031
 6   -3.410930    0.878166    4.551031
 1    1.646728    0.552366    4.695530
 1   -1.301727    1.149925    4.695530
 1   -0.345001   -1.702291    4.695530
 1    2.980608    2.444503    5.500205
 1    0.626697   -3.803534    5.500205
 1   -3.607305    1.359031    5.500205

--Link1--
%chk=inindisila_wb97xd.chk
%nproc=8
%mem=28000MB
#wB97XD/cc-pVTZ GEOM=CHECKPOINT SYMM=LOOSE OPT=READFC TEST

C3 in,in-disilaphane

0 1

EOF

Getting help / Contact us

Contact us by email at: hpcadmin (at) tulane.edu

Last modified 4 years ago Last modified on Aug 12, 2015 5:02:41 PM