GronOR

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GronOR is a non-orthogonal configuration interaction software.

#!/bin/bash
#SBATCH -N 1
#SBATCH --time=1-00:00:00
#SBATCH --partition=medium
#SBATCH --ntasks-per-node=8
#SBATCH -o gronor_job.inp.o%j

export LD_LIBRARY_PATH=/cm/shared/apps/pgi/18.4/linux86-64/2018/mpi/openmpi-2.1.2/lib:$LD_LIBRARY_PATH
export PATH=/cm/shared/apps/pgi/18.4/linux86-64/2018/mpi/openmpi-2.1.2/bin:$PATH

cat<<EOF>test.inp
QCprogram gamess
Size 3
Groups 37
Molecules 2 4
1 1 3 2
4 6 4 5
States 6
Load 1
Range 1
Print 6
EOF

mpirun -n 8 /cm/shared/apps/gronor/gronor test

cp test.out test.o`date +%Y%m%d%H%M%S`