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

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

    Posted By: interes
    Date: 26 Jan 2021 23:48:55
    Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

    Implementation and application of the explicitly correlated coupled-cluster method in Turbomole by Rafal A. Bachorz
    English | 2009 | ISBN: 3866443927 | PDF | 110 pages | 9,1 MB

    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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