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Simple Models for Difficult Electronic Excitations

Barca, Giuseppe Maria Junior; Gilbert, Andrew; Gill, Peter


We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and conical intersections. The results are obtained by using the Initial Maximum Overlap Method (IMOM) which is a modified version of the Maximum Overlap Method (MOM). The new algorithm converges better than the original, especially for these difficult problems. By considering several case studies, we show that a single-determinant framework...[Show more]

CollectionsANU Research Publications
Date published: 2018-02-14
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/acs.jctc.7b00994


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