The Molpro quantum chemistry package

Werner, Hans-Joachim, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Manby, Frederick R., Black, Joshua A., Doll, Klaus, Heßelmann, Andreas, Kats, Daniel, Köhn, Andreas, Korona, Tatiana, Kreplin, David A., Ma, Qianli, Miller, Thomas F., Mitrushchenkov, Alexander, Peterson, Kirk A., Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Rauhut, Guntram and Sibaev, Marat 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) , 144107. 10.1063/5.0005081

Preview	PDF - Accepted Post-Print Version Download (2MB) | Preview
Preview	PDF - Published Version Download (4MB) | Preview

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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	American Institute of Physics
ISSN:	0021-9606
Funders:	EPSRC
Date of First Compliant Deposit:	16 April 2020
Date of Acceptance:	31 March 2020
Last Modified:	05 Nov 2024 17:00
URI:	https://orca.cardiff.ac.uk/id/eprint/131044

Citation Data

Cited 627 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item