Complete active space self-consistent field CASSCF technique, non-adiabatic

Density functional theory, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, non-adiabatic systems, 404-411 Density operator, direct molecular dynamics, adiabatic systems, 375-377 Derivative couplings conical intersections, 569-570 direct molecular dynamics, vibronic coupling, conical intersections, 386-389 Determinantal wave function, electron nuclear dynamics (END), molecular systems, final-state analysis, 342-349 Diabatic representation ... 

AMI Hamiltonian, 415 complete active space self-consistent field (CASSCF) technique, non-adiabatic systems, 405-411... 

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