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NWChem is installed as an environment module for batch quantum chemistry calculations.
Load it with module load nwchem. Run it with srun and pass --mpi=pmix, which is required:
srun -p short -n 4 --time=00:10:00 --mpi=pmix nwchem input.nw
In a batch script:
#!/bin/bash
#SBATCH --partition=med
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --time=04:00:00
module load nwchem
srun --mpi=pmix nwchem input.nw
Request at least 2 tasks. NWChem reserves one rank per node to handle communication, so a job with 16 tasks has 15 doing calculation.
This is a CPU build. NWChem's GPU support covers only one part of CCSD(T) and nothing else, so requesting a GPU partition will not speed up your calculation.