U-TDDFT
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Related Articles from SNS
Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
arXiv:2605.26594v2 Announce Type: replace Abstract: While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on non-adiabatic coupling matrix elements (NACMEs) remains unknown for spin-conserving excitations. In this article, we report the derivation, implementation and benchmark studies of the ground state-excited state and excited state-excited state...