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MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations for small molecules, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.

The heart of the program consists of the multiconfiguration SCF and multireference CI modules, and these are accompanied by a full set of supporting programs.

Current Version:   96.4

License Type:   Non-Commercial Use, Service Charge is Required

Home Site:

Source Code Availability:   Source License is Avaiable

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

Unix, and MOLPRO is known to work on Linux

Software/Hardware Requirements:


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