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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.
The recently developed explicitly correlated coupled-cluster
methods yield CCSD(T) results with near basis set limit accuracy
already with double-ζ or triple-ζ basis sets, thus reducing the
computational effort for calculations of this quality by two orders of magnitude.
Using 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. For more information click
here.
Molpro version 2012.1Molpro version 2012.1 was released on August 31st 2012.A number of new features, improvements and bug fixes have been added, and the most important features are described here; you can also browse the manual here. For information on how to get a licence, see here. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||