Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF referenc...
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| Format: | Online |
| Langue: | anglais |
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KIT Scientific Publishing
2021
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| Accès en ligne: | 35007 |
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| _version_ | 1869521552471490560 |
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| author | Bachorz, Rafal A. |
| author_browse | Bachorz, Rafal A. |
| author_facet | Bachorz, Rafal A. |
| author_sort | Bachorz, Rafal A. |
| collection | Directory of Open Access Books |
| description | In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications. |
| format | Online |
| id | doab-20.500.12854ir-50034 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | KIT Scientific Publishing |
| publisherStr | KIT Scientific Publishing |
| record_format | ojs |
| spelling | doab-20.500.12854ir-500342024-04-05T12:39:18Z Implementation and application of the explicitly correlated coupled-cluster method in Turbomole Bachorz, Rafal A. QD1-999 coupled-cluster theory explicit correlation transition-state theory CCSD thema EDItEUR::P Mathematics and Science::PN Chemistry In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications. 2021-02-11T16:00:29Z 2021-02-11T16:00:29Z 2019-07-30 20:02:00 2009 book 35007 9783866443921 https://directory.doabooks.org/handle/20.500.12854/50034 eng image/jpeg Attribution-NonCommercial-NoDerivatives 4.0 International https://www.ksp.kit.edu/9783866443921 KIT Scientific Publishing 10.5445/KSP/1000011987 10.5445/KSP/1000011987 68fffc18-8f7b-44fa-ac7e-0b7d7d979bd2 9783866443921 102 p. open access |
| spellingShingle | QD1-999 coupled-cluster theory explicit correlation transition-state theory CCSD thema EDItEUR::P Mathematics and Science::PN Chemistry Bachorz, Rafal A. Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| title | Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| title_full | Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| title_fullStr | Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| title_full_unstemmed | Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| title_short | Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| title_sort | implementation and application of the explicitly correlated coupled cluster method in turbomole |
| topic | QD1-999 coupled-cluster theory explicit correlation transition-state theory CCSD thema EDItEUR::P Mathematics and Science::PN Chemistry |
| topic_facet | QD1-999 coupled-cluster theory explicit correlation transition-state theory CCSD thema EDItEUR::P Mathematics and Science::PN Chemistry |
| url | 35007 |
| work_keys_str_mv | AT bachorzrafala implementationandapplicationoftheexplicitlycorrelatedcoupledclustermethodinturbomole |