MOLPRO

MOLPRO is a quantum chemistry software designed to provide a comprehensive system of ab initio programs for advanced molecular electronic structure calculations. The software system was designed and maintained by H.J. Werner and P.J. Knowles.

The system is designed to comprise efficient and well-parallelized programs for standard computational chemistry applications. This includes applications such as DFT with a large choice of functionals, and coupled-cluster and multi-reference wave function methods. The electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods or through response methods such as TDDFT, CC2, and EOM-CCSD. MOLPRO uses many methods for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis.

With MOLPRO, WF-in-DFT embedding or WM/MM methods can be used to extend the applicability of ab initio methods to large systems of chemical or biochemical interest. The software is designed to be used by both new users and expert applications.