Distributed basis sets of s-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems

Abstract

A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H32+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results are reported for the ground state and the first excited state. A comparison with recently reported finite element calculations is made for a number of nuclear geometries. © 1996 John Wiley & Sons, Inc.