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2010.1(MARCONI), 2021.2.1 (G100)

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.

Target user: 
Support level: 
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 (http://www.molpro.net/) at the original home page.

CINECA consultants can be reached through the addr: superc@cineca.it