Highly accurate Gaussian basis sets for the atoms from H through Xe

Abstract

AbstractAn improved generator coordinate Hartree–Fock (IGCHF) method is used to generate highly accurate Gaussian basis sets (GBSs) for the atoms from H (Z = 1) through Xe (Z = 54). In this method the Griffin–Hill–Wheeler–Hartree–Fock equations are integrated using the integral discretization technique. From these basis sets the ground‐state HF total energies are calculated and compared with the corresponding values obtained with GBSs of the same size, generated with the original generator coordinate Hartree–Fock method, and with a numerical HF method. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 190–193, 2003