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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.
Freely available information for users can be selected from the menu. Additional resources available to licensees with a current licence, for example downloads and bug reports, can be found at the licensee portal.
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