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. 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.

Version: 2010.1(MARCONI), 2021.2.1 (G100)

Availability: GALILEO100, MARCONI

Target: academic

Official web site:

Related Commands:

  • Setup the environment with the commands:
module load molpro
  • Read the documentation with the command:
module help molpro

You need to prepare a batch submission script to use Molpro, as explained in our User Guide.

Help and Documentation:

  • You can find a brief documentation on the system and an example of a batch script for running molpro, with the command module help molpro

  • The manual is on the web ( at the original home page.

CINECA consultants can be reached through the addr: