Publication - Journal Article Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding DOI https://doi.org/10.1021/acs.jctc.1c00412 Journal Article Journal of Chemical Theory and Computation, vol. 17, iss. 7, pp. 4195-4210, 2021 Authors Kevin Carter-Fenk, Christopher J. Mundy, John M. Herbert Language English
