MOLPRO

Software Summary

Mesabi

Default Module: 

2012.1.12

Other Modules Available: 

2010.1, 2010.1.1, 2010.1.24, 2012.1.0, 2012.1.1, 2012.1.12, 2012.1.9, 2012.1.9_ompi_1.7.2_gcc_4.8.1, 2015.1, 2015.1.13, 2015.1.29

Last Updated On: 

Friday, February 9, 2018

Itasca

Default Module: 

2012.1.12

Other Modules Available: 

2010.1, 2010.1.1, 2010.1.24, 2012.1.0, 2012.1.1, 2012.1.12, 2012.1.9, 2012.1.9_ompi_1.7.2_gcc_4.8.1, 2015.1, 2015.1.13, 2015.1.29

Last Updated On: 

Friday, February 9, 2018

Lab

Default Module: 

2012.1.1

Other Versions Available: 

2010.1.1, 2012.1.1

Last Updated On: 

Wednesday, December 7, 2016

Last Updated On: 

Friday, February 9, 2018

Support Level: 
Minimal Support
Software Access Level: 
Open Access
Software Categories: 
Electronic Structure
Software Description
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.

Software Documentation

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