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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| Auteur principal: | |
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| Format: | Électronique Chapitre de livre |
| Langue: | anglais |
| Publié: |
KIT Scientific Publishing
2009
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| Sujets: | |
| Accès en ligne: | DOAB: download the publication DOAB: description of the publication |
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| Résumé: | 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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| Description matérielle: | 1 electronic resource (102 p. p.) |
| ISBN: | KSP/1000011987 9783866443921 |
| Accès: | Open Access |