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: | Book Chapter |
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KIT Scientific Publishing
2009
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| Online Access: | Get Fullteks DOAB: description of the publication |
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| LEADER | 01483naaaa2200277uu 4500 | ||
|---|---|---|---|
| 001 | doab_20_500_12854_50034 | ||
| 005 | 20210211 | ||
| 020 | |a KSP/1000011987 | ||
| 020 | |a 9783866443921 | ||
| 024 | 7 | |a 10.5445/KSP/1000011987 |c doi | |
| 041 | 0 | |a English | |
| 042 | |a dc | ||
| 100 | 1 | |a Bachorz, Rafal A. |4 auth | |
| 245 | 1 | 0 | |a Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| 260 | |b KIT Scientific Publishing |c 2009 | ||
| 300 | |a 1 electronic resource (102 p. p.) | ||
| 506 | 0 | |a Open Access |2 star |f Unrestricted online access | |
| 520 | |a 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. | ||
| 540 | |a Creative Commons |f https://creativecommons.org/licenses/by-nc-nd/4.0/ |2 cc |4 https://creativecommons.org/licenses/by-nc-nd/4.0/ | ||
| 546 | |a English | ||
| 653 | |a coupled-cluster theory | ||
| 653 | |a explicit correlation | ||
| 653 | |a transition-state theory | ||
| 653 | |a CCSD | ||
| 856 | 4 | 0 | |a www.oapen.org |u https://www.ksp.kit.edu/9783866443921 |7 0 |z Get Fullteks |
| 856 | 4 | 0 | |a www.oapen.org |u https://directory.doabooks.org/handle/20.500.12854/50034 |7 0 |z DOAB: description of the publication |