Simple Models for Difficult Electronic Excitations

Date

2018-02-14

Authors

Barca, Giuseppe Maria Junior
Gilbert, Andrew
Gill, Peter

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Publisher

American Chemical Society

Abstract

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 provides a simple and accurate alternative for modeling excited states in cases where other low-cost methods, such as CIS and TD-DFT, either perform poorly or fail completely.

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Citation

Source

Journal of Chemical Theory and Computation (JCTC)

Type

Journal article

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Restricted until

2099-12-31