Minnesota Supercomputing Institute
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Monday, February 1, 2021
Wednesday, December 7, 2016
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.
To run this software interactively in a Linux environment run the commands:
module load molpro
The user's manual can be obtained in PDF format (manual.pdf) or in PostScript (manual.ps). Note that the manuals are formatted for A4 paper size.