Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

06 April 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The optimization of conical intersection structures is complicated by the non-differentiability of the adiabatic potential energy surfaces. In this work, we build a pseudo-diabatic surrogate model, based on Gaussian process regression, formed by three smooth and differentiable surfaces that can adequately reproduce the adiabatic surfaces. Using this model with the restricted variance optimization method results in a notable decrease of the overall computational effort required to obtain minimum energy crossing points.

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Input and relevant output files for the reported calculations.
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