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ORCA: Difference between revisions
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#!/bin/bash | #!/bin/bash | ||
#SBATCH --account=def-youPIs | |||
#SBATCH --ntasks=8 # cpus, the nprocs defined in the input file | #SBATCH --ntasks=8 # cpus, the nprocs defined in the input file | ||
#SBATCH --mem-per-cpu=3G # memory per cpu | #SBATCH --mem-per-cpu=3G # memory per cpu | ||
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#SBATCH --output=benzene.log # output .log file | #SBATCH --output=benzene.log # output .log file | ||
module load openmpi/ | module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 | ||
module load orca/4. | module load orca/4.2.1 | ||
$EBROOTORCA/orca benzene.inp | $EBROOTORCA/orca benzene.inp | ||
}} | }} | ||