CaltechAUTHORS
Published April 14, 2020 | Version Published
Journal Article Open

Molpro quantum chemistry package

Creators

  • 1. ROR icon University of Stuttgart
  • 2. ROR icon Cardiff University
  • 3. ROR icon University of Bristol
  • 4. ROR icon Max Planck Institute for Solid State Research
  • 5. ROR icon University of Warsaw
  • 6. ROR icon California Institute of Technology
  • 7. ROR icon Laboratoire Modélisation et Simulation Multi-Echelle
  • 8. ROR icon Washington State University

Abstract

Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra. In addition to conventional input-file specification of calculations, Molpro calculations can now be specified and analyzed via a new graphical user interface and through a Python framework.

Additional Information

© 2020 Published under license by AIP Publishing. Submitted: 19 February 2020; Accepted: 17 March 2020; Published Online: 13 April 2020. Iakov Polyak acknowledges the support of the Supercomputing Wales project, which is part-funded by the European Regional Development Fund (ERDF) via Welsh Government. Marat Sibaev and Peter Knowles acknowledge the support of EPSRC (Grant No. EP/R014183/1). Molpro has been written by a large community of developers over many years; see https://www.molpro.net/info/authors for a full list. Their work has been made possible by numerous public funders, including the Deutsche Forschungsgemeinschaft (DFG), the European Research Council (ERC Advanced Grant No. 320723, ASES), and the Engineering and Physical Sciences Research Council (EPSRC), as well as Technologie-Transfer-Initiative GmbH an der Universität Stuttgart (TTI GmbH), the current owner of Molpro.32 The data that support the findings of this study are available within the article.

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Additional details

Identifiers

Eprint ID
102502
Resolver ID
CaltechAUTHORS:20200413-101102938

Funding

European Regional Development Fund
Engineering and Physical Sciences Research Council (EPSRC)
EP/R014183/1
Deutsche Forschungsgemeinschaft (DFG)
European Research Council (ERC)
320723
Technologie-Transfer-Initiative GmbH an der Universität Stuttgart (TTI GmbH)

Dates

Created
2020-04-13
Created from EPrint's datestamp field
Updated
2021-11-16
Created from EPrint's last_modified field