Molpro quantum chemistry package | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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.
Molpro version 2009.1Molpro version 2009.1 was released on August 7th 2009. For details of new features, see here; you can also browse the manual here. For information on how to get a licence, see here. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||