| 000 | 01571naaaa2200289uu 4500 | ||
|---|---|---|---|
| 001 | https://directory.doabooks.org/handle/20.500.12854/50034 | ||
| 005 | 20220219200801.0 | ||
| 020 | _aKSP/1000011987 | ||
| 020 | _a9783866443921 | ||
| 024 | 7 |
_a10.5445/KSP/1000011987 _cdoi |
|
| 041 | 0 | _aEnglish | |
| 042 | _adc | ||
| 100 | 1 |
_aBachorz, Rafal A. _4auth |
|
| 245 | 1 | 0 | _aImplementation and application of the explicitly correlated coupled-cluster method in Turbomole |
| 260 |
_bKIT Scientific Publishing _c2009 |
||
| 300 | _a1 electronic resource (102 p. p.) | ||
| 506 | 0 |
_aOpen Access _2star _fUnrestricted online access |
|
| 520 | _aIn 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 |
_aCreative Commons _fhttps://creativecommons.org/licenses/by-nc-nd/4.0/ _2cc _4https://creativecommons.org/licenses/by-nc-nd/4.0/ |
||
| 546 | _aEnglish | ||
| 653 | _acoupled-cluster theory | ||
| 653 | _aexplicit correlation | ||
| 653 | _atransition-state theory | ||
| 653 | _aCCSD | ||
| 856 | 4 | 0 |
_awww.oapen.org _uhttps://www.ksp.kit.edu/9783866443921 _70 _zDOAB: download the publication |
| 856 | 4 | 0 |
_awww.oapen.org _uhttps://directory.doabooks.org/handle/20.500.12854/50034 _70 _zDOAB: description of the publication |
| 999 |
_c40697 _d40697 |
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