Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
Luis A. Montero-Cabrera,
Ana L. Montero-Alejo,
Alan Aspuru-Guzik
et al.
Abstract:CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state ener… Show more
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