molpro

Summary

• Module Name: molpro

• Support Level: Secondary Support

• Software Access Level: Open Access

• Home Page: http://www.molpro.net/

Software Description

MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written 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. Using recently developed integral-direct 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.

General Linux

To load this module for use in a Linux environment, you can run the command:

module load molpro

Depending on where you are working, there may be more than one version of molpro available. To see which modules are available for loading you can run:

module avail molpro