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 + H2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely.
Bibliographical noteFunding Information:
I thank D. Yarkony for his comments and for supplying his detailed computational results to facilitate the comparison. The research was supported by the Israel–US Binational Science Foundation Grant no. 1998108.