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 2012.1

Molpro 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.