MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods. Integral-direct local electron correlation methods reduce the increase of the computational cost with molecular size. Accurate ab initio calculations can then be performed for larger molecules. With new explicitly correlated methods the basis set limit can be very closely approached.
Sample Scripts:
#!/bin/bash
#SBATCH --job-name=2cn
#SBATCH -A chemistry
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=15:00:00
#SBATCH --error=err.job.%J
#SBATCH --output=out.job.%J
input=2-cn-gas
mpath=/pathto/bin/
LIBMOLPATH=/pathto/lib/
echo $SLURM_NTASKS
$mpath/molpro -d ./ -n $SLURM_NTASKS $input.com
#!/bin/bash
#SBATCH --job-name=lcc2
#SBATCH -A chemistry
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=8
#SBATCH --time=10:00:00
#SBATCH --error=err.job.%J
#SBATCH --output=out.job.%J
input1=1-cn-gas.com
input2=2-cn-gas.com
cd 1-cn
srun -lN1 -n1 -r 0 /pathto /bin/molpro -d ./ -W ./ -n 8 $input1 &
cd ../
cd 2-cn
srun -lN1 -n1 -r 1 /pathto/bin/molpro -d ./ -W ./ -n 8 $input2 &
cd ../
wait
#!/bin/bash
#SBATCH --job-name=2
#SBATCH -A chemistry
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=20:00:00
#SBATCH --error=err.job.%J
#SBATCH --output=out.job.%J
wdir=`pwd`
input=1-cn.com
/home/stud/mawa176122008/softwares/pmolpro/molprop_2012_1_Linux_x86_64_i8/bin/molpro -d $wdir -W $wdir -n 8 $input