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Molpro quantum chemistry package

Werner, Hans-Joachim and Knowles, Peter J. and Manby, Frederick R. and Black, Joshua A. and Doll, Klaus and Heßelmann, Andreas and Kats, Daniel and Köhn, Andreas and Korona, Tatiana and Kreplin, David A. and Ma, Qianli and Miller, Thomas F., III and Mitrushchenkov, Alexander and Peterson, Kirk A. and Polyak, Iakov and Rauhut, Guntram and Sibaev, Marat (2020) Molpro quantum chemistry package. Journal of Chemical Physics, 152 (14). Art. No. 144107. ISSN 0021-9606.

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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
Related URLs:
URLURL TypeDescription
Werner, Hans-Joachim0000-0002-0435-539X
Knowles, Peter J.0000-0003-4657-6331
Manby, Frederick R.0000-0001-7611-714X
Black, Joshua A.0000-0003-3819-3074
Doll, Klaus0000-0002-4701-6654
Heßelmann, Andreas0000-0002-0544-8854
Kats, Daniel0000-0002-7274-0601
Köhn, Andreas0000-0002-0844-842X
Korona, Tatiana0000-0001-7169-3412
Kreplin, David A.0000-0002-8129-6864
Ma, Qianli0000-0001-7971-0774
Miller, Thomas F., III0000-0002-1882-5380
Mitrushchenkov, Alexander0000-0002-2122-7322
Peterson, Kirk A.0000-0003-4901-3235
Polyak, Iakov0000-0002-2894-0657
Rauhut, Guntram0000-0003-0623-3254
Sibaev, Marat0000-0002-7623-4992
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 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.
Funding AgencyGrant Number
European Regional Development FundUNSPECIFIED
Engineering and Physical Sciences Research Council (EPSRC)EP/R014183/1
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
European Research Council (ERC)320723
Technologie-Transfer-Initiative GmbH an der Universität Stuttgart (TTI GmbH)UNSPECIFIED
Issue or Number:14
Record Number:CaltechAUTHORS:20200413-101102938
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102502
Deposited By: Tony Diaz
Deposited On:13 Apr 2020 17:19
Last Modified:13 Apr 2020 17:19

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