Sign-consistent dynamical couplings between ab initio three-center wave functions

J Chem Phys. 2004 Jul 22;121(4):1663-9. doi: 10.1063/1.1766010.

Abstract

We present a method to ensure the sign consistency of dynamical couplings between ab initio three-center wave functions. The method also allows to systematically "diabatize" avoided crossings between two potential energy surfaces, including conical intersections. Illustrations are presented for H(3)(+), LiH(2)(+), and NH(2)(5+) quasimolecules.