molpro
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.
Info
Module Name
molpro
Last Updated On
11/28/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
Documentation
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
Agate Modules
Default
2012.1.12
Other Modules
2010.1, 2010.1.1, 2010.1.24, 2012.1.0, 2012.1.1, 2012.1.12, 2012.1.9_ompi_1.7.2_gcc_4.8.1, 2015.1, 2015.1.13, 2015.1.29, 2018.1.0, 2019.2, 2019.2.3
Mangi Modules
Default
2012.1.12
Other Modules
2010.1, 2010.1.1, 2010.1.24, 2012.1.0, 2012.1.1, 2012.1.12, 2012.1.9_ompi_1.7.2_gcc_4.8.1, 2015.1, 2015.1.13, 2015.1.29, 2018.1.0, 2019.2, 2019.2.3
Mesabi Modules
Default
2012.1.12
Other Modules
2010.1, 2010.1.1, 2010.1.24, 2012.1.0, 2012.1.1, 2012.1.12, 2012.1.9_ompi_1.7.2_gcc_4.8.1, 2015.1, 2015.1.13, 2015.1.29, 2018.1.0, 2019.2, 2019.2.3