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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Published inThe 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
LanguageEnglish
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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Summary: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.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0005081