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...
| Format: | eBook |
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| Language: | English |
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KIT Scientific Publishing
2009
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| Subjects: | |
| Online Access: | Open Access: DOAB: description of the publication Open Access: DOAB, download the publication |
| Summary: | 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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| Physical Description: | 1 online resource (102 p. p.) |
| ISBN: | 9783866443921 KSP/1000011987 |
| Access: | Open Access |