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most citedNAC-TDDFT: Time-dependent density functional theory for nonadiabatic couplings

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physics.chem-ph2025

O1NumHess: a fast and accurate seminumerical Hessian algorithm using only O(1) gradients

Bo Wang, Shaohang Luo, Zikuan Wang +1

In this work, we describe a new algorithm, O1NumHess, to calculate the Hessian of a molecular system by finite differentiation of gradients calculated at displaced geometries. Diff…