Research Data for "Quantification of the ionic character of multiconfigurational wave functions: the Qta diagnostic"

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 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. These contain subfolders for singlet and triplet calculations. These contain input and output files of the COLUMBUS and TheoDORE jobs performed.