Chemical Physics Letters, Vol.472, No.4-6, 171-174, 2009
The multi-configuration electron-nuclear dynamics method
An approach to the correlated quantum dynamics of electrons and nuclei is proposed. It is an ab initio method, based on a multi-configuration expansion of the full molecular wave function. The objective of this development is to be able to describe the correlated motion of electrons in molecules beyond the fixed-nuclei approximation. Neither potential energy surfaces nor diabatic couplings need to be calculated, and Pulay forces do not appear. The method is illustrated by application to the 12 + 1 dimensional LiH molecule. (C) 2009 Elsevier B. V. All rights reserved.