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Molpro

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General Description

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$-\zeta$ or triple$-\zeta$ 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. These methods have recently been augmented by explicitly correlated terms, which strongly reduce both the basis set truncation errors and the errors of the local approximations.

Basic Usage

A sample Molpro job script file:

#!/bin/csh
#$ -M Your_NetID@nd.edu
#$ -m abe
#$ -pe mpi-12 12

module load molpro/2010.1p
cd $SGE_O_WORKDIR

molpro -n 12 Your_molpro_input_file.inp

Useful Options

Restricted Software: You must obtain an ACL at <CRCSupport@nd.edu> before you can gain access to the Molpro software.  

Further Information

See the official website: Molpro