Research Data for "Quantification of the ionic character of multiconfigurational wave functions: the Qta diagnostic"
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https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Quantification_of_the_ionic_character_of_multiconfigurational_wave_functions_the_Qta_diagnostic_/23941968/1
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资源简介：
Research Data underlying the manuscript "Quantification of the ionic character of multiconfigurational wave functions: the Qta diagnostic" by Silmar A. do Monte, Rene F. K. Spada, Rodolpho L. R. Alves, Lachlan Belcher, Ron Shepard, Hans Lischka, and Felix Plasser.Content (names of folders and files are given in <b>bold</b>).Computations performed at the <b>CASSCF</b>, <b>MR-CIS</b>, and <b>MR-CISD</b> levels of theory as described in the text.Each of these folders contains a subfolder for each molecule considered. These contain subfolders for <b>singlet</b> and <b>triplet</b> calculations. These contain input and output files of the COLUMBUS and TheoDORE jobs performed.
提供机构：
Loughborough University
创建时间：
2023-08-31
