Molpro

Molpro
Name	Molpro
Developer	Molpro Ltd
Released	1970s
Programming language	Fortran, C++
Operating system	Linux, macOS, Windows (via WSL)
Genre	Quantum chemistry software
License	Proprietary

Molpro

Molpro is a computational chemistry software package specialized in high-accuracy ab initio electronic structure calculations. It is widely used in academic and industrial research for predicting molecular properties, reaction energies, spectroscopic constants, and potential energy surfaces. The package emphasizes correlated wavefunction methods and multireference techniques, offering tools for detailed studies in physical chemistry, chemical physics, and materials science.

History

Molpro originated in the 1970s from research groups active in theoretical chemistry and was developed through collaborations among academics at institutions such as University of Cambridge, University of Oxford, University of Bristol, and University of Manchester. Early development involved figures associated with advances in configuration interaction and coupled cluster theory, with contributions from researchers connected to Imperial College London and Max Planck Society laboratories. Over decades, Molpro evolved alongside landmark theoretical works produced at institutions like Massachusetts Institute of Technology, California Institute of Technology, and ETH Zurich, incorporating algorithms shaped by conferences such as the Gordon Research Conference and meetings of the Royal Society. Commercialization and formal organization led to the creation of Molpro Ltd, aligning with similar software initiatives originating from groups at Bell Labs and IBM Research.

Features and Capabilities

Molpro provides suite-wide capabilities for high-precision quantum chemical modeling including energy evaluations, geometry optimizations, vibrational frequency analysis, and potential energy scans. The software supports analytic gradients, excited state calculations, and nonadiabatic coupling elements relevant to spectroscopy practiced in laboratories such as Lawrence Berkeley National Laboratory and Argonne National Laboratory. Molpro integrates basis set libraries like those developed at Dunning Laboratory and repositories maintained by research consortia including Gaussian, Inc. users. It interoperates with visualization and workflow tools from projects at CERN-affiliated teams and collaborates with code ecosystems influenced by work at Los Alamos National Laboratory.

Theoretical Methods Implemented

Molpro implements a comprehensive array of electronic structure methods: Hartree–Fock and post-Hartree–Fock approaches including Møller–Plesset perturbation theory associated with researchers at University of California, Berkeley, configuration interaction (CI) historically linked to groups at University of Illinois Urbana–Champaign, multiconfigurational self-consistent field (CASSCF) tracing roots to developments at University of Minnesota, and internally contracted multireference perturbation theories akin to work from University of Wisconsin–Madison. The package is noted for coupled cluster implementations (CCSD, CCSD(T)) aligned with methodologies advanced at University of Cambridge and Stanford University. Additionally, it features complete active space second-order perturbation theory connected to studies from Columbia University and relativistic corrections influenced by contributions from Oak Ridge National Laboratory.

Software Architecture and Performance

Molpro's architecture is largely written in Fortran and modernized with C++ modules, reflecting programming traditions from Los Alamos National Laboratory and Lawrence Livermore National Laboratory. The codebase emphasizes modular kernels for integral evaluation, orbital transformation, and tensor contraction, paralleling designs used in projects at Sandia National Laboratories and EPFL. Performance optimizations exploit parallelism for shared-memory and distributed-memory systems, with parallel layers compatible with message-passing libraries developed at Argonne National Laboratory and numerical libraries inspired by work at Netlib. Benchmarks comparing Molpro with contemporaneous packages from Gaussian, Inc. and teams at SIESTA and NWChem show competitive scaling for medium-sized correlated calculations on clusters built by vendors like Dell Technologies and Hewlett Packard Enterprise.

Licensing and Distribution

Molpro is distributed under proprietary licensing managed by Molpro Ltd with academic and commercial licensing models similar to arrangements used by Gaussian, Inc. and Schrödinger, LLC. Site licenses and single-user licenses are negotiated with universities such as University of Toronto and corporations engaged in computational chemistry at Pfizer and BASF. Distribution channels include packaged binaries for Linux and macOS, and guidance for Windows deployment via subsystems curated by teams at Microsoft Research. Training and support agreements often reference collaborations with national computing centers like XSEDE and procurement practices at European Molecular Biology Laboratory.

Applications and Use Cases

Researchers employ Molpro for high-accuracy thermochemistry, kinetics, and spectroscopy studies relevant to projects at NASA Ames Research Center, European Space Agency, and National Institute of Standards and Technology. It is used to map potential energy surfaces for reaction dynamics investigated by groups at California Institute of Technology and to compute spectroscopic constants for astrochemical molecules observed by instruments on James Webb Space Telescope and observatories operated by European Southern Observatory. Industrial applications include catalyst design workflows at firms such as Dow Chemical Company and computational investigations of small-molecule therapeutics pursued by teams at Merck & Co..

Development and Community

Development of Molpro is driven by a core team at Molpro Ltd in coordination with academic contributors from universities including University of Cambridge, Imperial College London, and University of Oxford. The user community exchanges results and scripts via forums, workshops, and conferences hosted by organizations like the American Chemical Society and the Royal Society of Chemistry. Collaborative projects often intersect with open-source initiatives such as Psi4 and OpenMolcas through comparative studies and method benchmarking conducted at centers like Max Planck Institute for Chemistry.

Category:Computational chemistry software