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: | Electronic Book Chapter |
| Language: | English |
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KIT Scientific Publishing
2009
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| Online Access: | DOAB: download the publication DOAB: description of the publication |
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| 020 | |a 9783866443921 | ||
| 040 | |a oapen |c oapen | ||
| 024 | 7 | |a 10.5445/KSP/1000011987 |c doi | |
| 041 | 0 | |a eng | |
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| 072 | 7 | |a PN |2 bicssc | |
| 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.) | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 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 | ||
| 650 | 7 | |a Chemistry |2 bicssc | |
| 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 DOAB: download the publication |
| 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 |