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physics.chem-ph2022
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
Davood Dar, Saswata Roy, Neepa T. Maitra
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysic…
physics.chem-ph2021
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…