Search Results - Hanly, N.M.~

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    Research Data for "Quantification of the ionic character of multiconfigurational wave functions: the Qta diagnostic" by Felix Plasser, Silmar Monte, Rene Spada, Rodolpho Alves

    Published 2023
    “…Alves, Lachlan Belcher, Ron Shepard, Hans Lischka, and Felix Plasser.Content (names of folders and files are given in bold).Computations performed at the CASSCF, MR-CIS, and MR-CISD levels of theory as described in the text.Each of these folders contains a subfolder for each molecule considered. …”
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