The Molpro quantum chemistry package

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...

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Bibliographic Details
Published in	The Journal of chemical physics Vol. 152; no. 14; pp. 144107 - 144130
Main Authors	Werner, Hans-Joachim, Knowles, Peter J., 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, Rauhut, Guntram, Sibaev, Marat
Format	Journal Article
Language	English
Published	United States American Institute of Physics 14.04.2020
Subjects	Anharmonicity Chemical Sciences Correlation Graphical user interface Mathematical analysis or physical chemistry Quantum chemistry Theoretical and Vibrational spectra Wave functions
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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.
AbstractList	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. 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.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.
Author	Miller, Thomas F. Ma, Qianli Polyak, Iakov Knowles, Peter J. Werner, Hans-Joachim Doll, Klaus Kreplin, David A. Sibaev, Marat Kats, Daniel Köhn, Andreas Rauhut, Guntram Peterson, Kirk A. Korona, Tatiana Manby, Frederick R. Mitrushchenkov, Alexander Black, Joshua A. Heßelmann, Andreas
Author_xml	– sequence: 1 givenname: Hans-Joachim surname: Werner fullname: Werner, Hans-Joachim organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 2 givenname: Peter J. surname: Knowles fullname: Knowles, Peter J. email: KnowlesPJ@Cardiff.ac.uk organization: School of Chemistry, Cardiff University – sequence: 3 givenname: Frederick R. surname: Manby fullname: Manby, Frederick R. email: fred.manby@bristol.ac.uk organization: School of Chemistry, University of Bristol – sequence: 4 givenname: Joshua A. surname: Black fullname: Black, Joshua A. email: black@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 5 givenname: Klaus surname: Doll fullname: Doll, Klaus email: doll@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 6 givenname: Andreas surname: Heßelmann fullname: Heßelmann, Andreas email: hesselmann@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 7 givenname: Daniel surname: Kats fullname: Kats, Daniel email: d.kats@fkf.mpg.de organization: Max-Planck Institute for Solid State Research – sequence: 8 givenname: Andreas surname: Köhn fullname: Köhn, Andreas email: koehn@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 9 givenname: Tatiana surname: Korona fullname: Korona, Tatiana email: tania@chem.uw.edu.pl organization: Faculty of Chemistry, University of Warsaw – sequence: 10 givenname: David A. surname: Kreplin fullname: Kreplin, David A. email: kreplin@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 11 givenname: Qianli surname: Ma fullname: Ma, Qianli email: qianli@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 12 givenname: Thomas F. surname: Miller fullname: Miller, Thomas F. email: tfm@caltech.edu organization: Division of Chemistry and Chemical Engineering, California Institute of Technology – sequence: 13 givenname: Alexander surname: Mitrushchenkov fullname: Mitrushchenkov, Alexander email: Alexander.Mitrushchenkov@univ-eiffel.fr organization: MSME, Université Gustave Eiffel, UPEC, CNRS – sequence: 14 givenname: Kirk A. surname: Peterson fullname: Peterson, Kirk A. email: kipeters@wsu.edu organization: Department of Chemistry, Washington State University – sequence: 15 givenname: Iakov surname: Polyak fullname: Polyak, Iakov email: PolyakI@Cardiff.ac.uk organization: School of Chemistry, Cardiff University – sequence: 16 givenname: Guntram surname: Rauhut fullname: Rauhut, Guntram email: rauhut@theochem.uni-stuttgart.de organization: Institut für Theoretische Chemie, Universität Stuttgart – sequence: 17 givenname: Marat surname: Sibaev fullname: Sibaev, Marat email: SibaevM@Cardiff.ac.uk organization: School of Chemistry, Cardiff University
BackLink	https://www.ncbi.nlm.nih.gov/pubmed/32295355$$D View this record in MEDLINE/PubMed https://hal.science/hal-02867077$$DView record in HAL
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CODEN	JCPSA6
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Publisher	American Institute of Physics
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29 Köppl, Werner (c64) 2016; 12 Hanauer, Köhn (c139) 2012; 136 Koch, Jensen, Jørgensen, Helgaker, Scuseria, Schaefer (c97) 1990; 92 Krause, Werner (c57) 2019; 15 Dolg, Cao (c250) 2012; 112 Nieplocha, Palmer, Tipparaju, Krishnan, Trease, Aprà (c189) 2006; 20 Oschetzki, Neff, Meier, Pfeiffer, Rauhut (c269) 2012; 85 Ramakrishnan, Rauhut (c290) 2015; 142 Shiozaki, Werner (c23) 2011; 134 Figgen, Peterson, Dolg, Stoll (c259) 2009; 130 Korona, Werner (c74) 2003; 118 Friedrich, Hänchen (c190) 2013; 9 Siegbahn (c117) 1980; 18 Aoto, Köhn (c142) 2016; 18 Knowles, Handy (c370) 1989; 54 Kats, Tew (c77) 2019; 15 Knowles, Werner (c109) 1985; 115 Podeszwa (c325) 2010; 132 Granovsky (c131) 2011; 134 Shiozaki, Werner (c21) 2010; 133 Van Voorhis, Head-Gordon (c81) 2000; 113 Rutkowska-Zbik, Korona (c94) 2012; 8 Staroverov, Scuseria, Davidson (c220) 2006; 125 Ledermüller, Schütz (c184) 2014; 140 Klein, Knizia, Miehlich, Kästner, Plietker (c298) 2014; 20 Kállay, Nagy, Rolik, Mester, Samu, Csontos, Csóka, Szabó, Gyevi-Nagy, Ladjánszki, Szegedy, Ladóczki, Petrov, Farkas, Mezei, Hégely, Rolik, Szegedy, Ladjánszki, Ladóczki, Kállay (c150) 2013; 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143 Robinson, Knowles (c39) 2012; 14 Black, Knowles (c42) 2017; 116 Korona (c102) 2008; 128 Adler, Werner (c47) 2011; 135 Piecuch, Włoch (c82) 2005; 123 Cybulski, Chalasiński, Moszyński (c305) 1990; 92 Schütz (c172) 2002; 116 Ma, Werner (c55) 2017; 14 Rauhut (c267) 2004; 121 Görling, Ipatov, Götz, Heßelmann (c224) 2010; 224 Steen, Knizia, Klein (c302) 2019; 131 White, Head-Gordon (c228) 1996; 104 Jansen (c322) 2013; 4 Zhao, Chu, Rauhut, Chen, Song, Lu, Zeng (c288) 2019; 58 Heßelmann, Jansen (c317) 2003; 367 Kats, Kreplin, Werner, Manby (c35) 2015; 142 Mata, Werner (c178) 2007; 105 Schütz, Lindh, Werner (c78) 1999; 96 Knizia, Adler, Werner (c19) 2009; 130 Aoto, Köhn (c141) 2016; 144 Ziegler, Rauhut (c268) 2018; 149 Werner, Pflüger (c177) 2006; 2 Dornbach, Werner (c182) 2018; 117 Mata, Werner (c176) 2006; 125 Gulde, Pollak, Weigend (c352) 2013; 8 Plasser, Lischka (c90) 2012; 8 Feng, Peterson (c344) 2017; 147 Heßelmann (c201) 2013; 9 Stevens, Basch, Krauss (c253) 1984; 81 Rauhut, (2023062523191754700_c263) 2013; 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Snippet	Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations...
SourceID	hal proquest pubmed crossref scitation
SourceType	Open Access Repository Aggregation Database Index Database Enrichment Source Publisher
StartPage	144107
SubjectTerms	Anharmonicity Chemical Sciences Correlation Graphical user interface Mathematical analysis or physical chemistry Quantum chemistry Theoretical and Vibrational spectra Wave functions
Title	The Molpro quantum chemistry package
URI	http://dx.doi.org/10.1063/5.0005081 https://www.ncbi.nlm.nih.gov/pubmed/32295355 https://www.proquest.com/docview/2389068357 https://www.proquest.com/docview/2390645785 https://hal.science/hal-02867077
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