X-TDDFT delivers the first analytic NACMEs for spin-adapted TDDFT, cutting U-TDDFT errors by one-third to two-thirds versus multireference references and revising internal conversion rates and pathways in systems such as copper(II) porphyrin.
J.; Gu, Q.; Ding, J.; Chen, Z.; Hele, T
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Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theory
X-TDDFT delivers the first analytic NACMEs for spin-adapted TDDFT, cutting U-TDDFT errors by one-third to two-thirds versus multireference references and revising internal conversion rates and pathways in systems such as copper(II) porphyrin.