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Molpro

Overview

Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD.

As you will see, it is quite easy to run an electronic structure calculation using MOLPRO, and probably you will have done your first successful run within the next 10 minutes. However, the art is to know which basis set and method to use for a particular problem in order to obtain an accurate result for a minimum possible cost.

The ab initio program MOLPRO can compute the electronic energy by solving the electronic Schrödinger equation for a fixed nuclear configuration. This then defines the potential energy surface which can have many minima and saddle points. The minima correspond to equilibrium structures of different isomers or molecules, and saddle points to transition states between them. The aim of most calculations is to find these structures and to characterize the potential and the molecular properties in the vicinity of the stationary points of the potential energy surface.

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