= Gaussian 09 = Use of the Gaussian 09 software requires you to be in the gaussian group. [[#Gettinghelp|Contact us]] to have your account added. == Example Slurm Script == {{{#!bash #!/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<> /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