Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. The recently developed explicitly correlated coupled-cluster methods yield CCSD(T) results with near basis set limit accuracy already with double-ζ or triple-ζ basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs. For more information click here.

• molpro/mpp/2010.1 (Sequential & Multicore)
• molpro/intel/2010.1 (Parallel version compiled with Intel MPI)
• molpro/ompi/2010.1 (Parallel version compiled with Open MPI)

molpro_mpp.sge

#!/bin/bash -l
 
#$ -l h_rt=1:0:0
 
#$ -o $JOB_NAME.o$JOB_ID
 
#$ -e $JOB_NAME.e$JOB_ID
 
#$ -N MOLPRO
 
# Queue utilisee 
#$ -q all.q
 
#$ -pe openmp 8
 
#$ -V
 
#$ -cwd
 
 
export SCRATCH=$SCRATCH_DIR/$USER/$JOB_ID
 
mkdir -p $SCRATCH
 
 
molpro -d $SCRATCH -n  $NSLOTS  TS0avtz_cas+.com >& TS0avtz_cas+.out
 
rm -rf $SCRATCH
 
echo "Finished MOLPRO run at" `date`

molpro_mpp.sge

#!/bin/bash -l
 
#$ -l h_rt=1:0:0
 
#$ -o $JOB_NAME.o$JOB_ID
 
#$ -e $JOB_NAME.e$JOB_ID
 
#$ -N MOLPRO
 
# Queue utilisee 
#$ -q normal2h
 
#$ -pe impi_robin 8
 
#$ -V
 
#$ -cwd
 
export SCRATCH=$SCRATCH_DIR/$USER/$JOB_ID
 
mkdir -p $SCRATCH
 
module load ompi
module load molpro/ompi
 
 
molpro -d $SCRATCH -n $NSLOTS <CH4N_tz_52.com> OUT
 
 
rm -rf $SCRATCH
 
echo "Finished MOLPRO run at" `date`

molpro_mpp.sge

#!/bin/bash -l
 
#$ -l h_rt=1:0:0
 
#$ -o $JOB_NAME.o$JOB_ID
 
#$ -e $JOB_NAME.e$JOB_ID
 
#$ -N MOLPRO
 
# Queue utilisee 
#$ -q normal2h
 
#$ -pe intel_mpi_robin 16
 
#$ -V
 
#$ -cwd
 
 
export MPD_CON_EXT="sge_$JOB_ID.$SGE_TASK_ID"
 
export SCRATCH=$SCRATCH_DIR/$USER/$JOB_ID
 
mkdir -p $SCRATCH
 
module load molpro/intel/2010.1
 
molpro -d $SCRATCH -n 2  TS0avtz_cas+.com >& TS0avtz_cas+.out
 
rm -rf $SCRATCH
 
 
echo "Finished MOLPRO run at" `date`

molpro_mesoseq.sge

#!/bin/bash -l
 
#$ -V
#$ -N test_molpro_mesoseq
#$ -pe openmp 4  ## on demande 4 coeurs 
#$ -o $JOB_NAME.$JOB_ID.out
 
 
## lancement de l'application 
 
module load ompi   
module load molpro/ompi
 
molpro -n 4 <CH4.com>CH4.OUT

http://www.molpro.net/