Polarization Gaussian p Functions for the Beryllium Atom: Ab initio Calculations on BeH2 and BeH+

Abstract

A set of Gaussian p orbital exponents was obtained by optimizing a (9s5p) Gaussian basis set for an excited state of the beryllium atom and the ground state of the beryllium negative ion. In the optimization procedure the method of conjugate gradients was applied for the energy functional. The optimum (9s5p) basis set was tested on the BeH2 and BeH+ structures.