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Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies
The computational investigation of photochemical processes often entails the calculation of excited-state geometries, energies, and energy gradients. The nuclear–electronic orbital (NEO) approach treats specified nuclei, typically protons, quantum mechanically on the same level as the electrons, thereby including the associated nuclear quantum effects and non-Born–Oppenheimer behavior into quantum chemistry calculations. …