화학공학소재연구정보센터
Chemical Physics Letters, Vol.364, No.1-2, 75-79, 2002
Non-adiabatic couplings by time-dependent density functional theory
A method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H + H-2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely. (C) 2002 Elsevier Science B.V. All rights reserved.