Understanding excited-state processes is of importance in a number of biological, chemical and physical applications, including photosynthesis, photovoltaics and photocatalysis. Response-based approaches, such as time-dependent density functional theory and equation-of-motion coupled cluster, can give accurate prediction of electronic structure around the Franck-Condon region, providing that the type of excitation is amenable to the method of calculation. However, simulation of excited state reaction paths involves possible electronic degeneracies and nonadiabatic effects that require a multireference description. Although accurate, multireference approaches are frequently too expensive or technically challenging to be applied to realistic systems. In this presentation, I demonstrate our developments for the application of resonating Hartree-Fock theory to excited states, based on nonorthogonal configuration interaction of symmetry-broken self-consistent field solutions. The results of the excited-state resonating Hartree-Fock approach are examined, demonstrating the utility of the method for the calculation of excited state properties.

Combined methodological approach for configuration interaction of orthogonal and non-orthogonal SCF solutions

2019 Fall National Meeting

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