The Hermite correction method for nonadiabatic transitions

We have performed molecular dynamics simulations on a system where electron ic transitions are allowed anywhere in configuration space among any number of coupled states. A classical path theory based on the Hermite correction to the Gaussian wave packet expansion, proposed by Gert D. Billing [J. Che m. Phys. 107, 4286 (1997)] has been used. The calculations are carried out on the same model used by J. C. Tully [J. Chem. Phys. 93, 1061 (1990)] and the transition probabilities agree well with corresponding exact quantum me chanical results. (C) 1999 American Institute of Physics. [S0021-9606(99)01 125-3].