This talk will describe recent developments in electronic structure and PES fitting methods designed to construct coupled energy and property surfaces suitable for quantum dynamics studies. The electronic structure procedure involves dynamically weighting an appropriate number of relevant states in a state averaged CASSCF calculation. This becomes the reference for optionally Davidson-corrected CI calculations. The applicability of interpolative IMLS based fitting methods will be discussed in the context of generated data in the adiabatic and quasidiabatic representations, as well as an alternative neural-network based approach. Results will be presented for quantum dynamics calculations of the spectroscopy (including UV absorption) and scattering dynamics of systems such as HCO and NO<sub>2</sub>.

Electronic structure and potential energy surface fitting methods suitable for quantum dynamics studies of coupled electronic states

ACS Spring Meeting 2021

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