The Molpro quantum chemistry package
| Autor: | David A. Kreplin, Klaus Doll, Alexander O. Mitrushchenkov, Iakov Polyak, Thomas F. Miller, Tatiana Korona, Kirk A. Peterson, Peter J. Knowles, Hans-Joachim Werner, Qianli Ma, Frederick R. Manby, Daniel Kats, Andreas Heßelmann, Andreas Köhn, Guntram Rauhut, Joshua A. Black, Marat Sibaev |
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| Přispěvatelé: | Universität Stuttgart [Stuttgart], School of Chemistry, University of Birmingham [Birmingham], Faculty of Chemistry [Warsaw], University of Warsaw (UW), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Cardiff University, Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
010304 chemical physics
business.industry Computer science Anharmonicity General Physics and Astronomy Python (programming language) 010402 general chemistry 01 natural sciences Quantum chemistry 0104 chemical sciences Computational science [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry General purpose 0103 physical sciences Embedding Physical and Theoretical Chemistry Physics::Chemical Physics business Wave function computer Vibrational spectra Graphical user interface computer.programming_language |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2020, 152 (14), pp.144107. ⟨10.1063/5.0005081⟩ |
| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/5.0005081⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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