Simple Models for Difficult Electronic Excitations

Giuseppe M.J. Barca, Andrew T.B. Gilbert, Peter M.W. Gill*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    136 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)1501-1509
    Number of pages9
    JournalJournal of Chemical Theory and Computation
    Volume14
    Issue number3
    DOIs
    Publication statusPublished - 13 Mar 2018

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