title: Sign-consistent dynamical couplings between ab initio three-center wave functions.
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.
authors.affiliation: Laboratorio Asociado al CIEMAT de Física, Atómica y Molecular en Plasmas de Fusión, Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: L F
authors.initials: LF
authors.lastname: Errea
authors.forename: L
authors.initials: L
authors.lastname: Fernández
authors.forename: A
authors.initials: A
authors.lastname: Macías
authors.forename: L
authors.initials: L
authors.lastname: Méndez
authors.forename: I
authors.initials: I
authors.lastname: Rabadán
authors.forename: A
authors.initials: A
authors.lastname: Riera