Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

摘要: Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and coupling vectors within linear response time-dependent density functional theory using set auxiliary many-electron wavefunctions [I. Tavernelli, E. Tapavicza, U. Rothlisberger, J. Chem. Phys. 130, 124107 (2009)]. As demonstrated in later work B. F. Curchod, 131, 196101 (2009)], this approach is rigorous case between ground state any excited state. In work, extend formalism to pairs singly states with same spin multiplicity. After proving correctness our electronic oscillator by Mukamel co-workers [S. Tretiak S. Mukamel, Rev. (Washington, D.C.) 102, 3171 (2002)], tested method on model system, namely, protonated formaldimine, which computed S1/S2 coup...