What is "molpro"

MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.

The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods. Integral-direct local electron correlation methods reduce the increase of the computational cost with molecular size. Accurate ab initio calculations can then be performed for larger molecules. With new explicitly correlated methods the basis set limit can be very closely approached.