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: | Elektronski Book Chapter |
| Jezik: | angleščina |
| Izdano: |
KIT Scientific Publishing
2009
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| Teme: | |
| Online dostop: | DOAB: download the publication DOAB: description of the publication |
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| Izvleček: | 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. |
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| Fizični opis: | 1 electronic resource (102 p. p.) |
| ISBN: | KSP/1000011987 9783866443921 |
| Dostop: | Open Access |