Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

By: Material type: ArticleArticleLanguage: English Publication details: KIT Scientific Publishing 2009Description: 1 electronic resource (102 p. p.)ISBN:
  • KSP/1000011987
  • 9783866443921
Subject(s): Online resources: 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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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.

Creative Commons https://creativecommons.org/licenses/by-nc-nd/4.0/ cc https://creativecommons.org/licenses/by-nc-nd/4.0/

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