Generalized elimination of the global translation from explicitly correlated Gaussian functions.

This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [B. Simmen <italic>et al.</italic>, Mol. Phys. <bold>111</bold>, 2086 (2013)] when the Schrödinger equation is solved variationally with explicitly correlated Gaussian functions. The approach has immediate relevance in many-particle systems which are handled without the Born–Oppenheimer approximation and can be employed also for Dirac-type Hamiltonians. The practical realization and numerical properties of solving the Schrödinger equation in laboratory-frame Cartesian coordinates are demonstrated for the ground rovibronic state of the H 2 + = { p + , p + , e − } ion and the H2 = {p+, p+, e−, e−} molecule. [ABSTRACT FROM AUTHOR]