First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels - Li, Zhendong; Liu, Wenjian (The Journal of chemical physics, 2014)
Keywords: ATOMIC AND MOLECULAR PHYSICS; Basis functions; Configuration interaction; COUPLING; Coupling (molecular); DENSITY FUNCTIONAL METHOD; Density functional theory; Derivatives; Energy gradient; EQUATIONS OF MOTION; EXCITED STATES; HARTREE-FOCK METHOD; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; LAGRANGIAN FUNCTION; Mathematical analysis; MATRIX ELEMENTS; MOLECULES; PARTICLES; RANDOM PHASE APPROXIMATION; TIME DEPENDENCE