Finite basis set versus finite difference and finite element methods

Abstract

The finite basis set Hartree—Fock method is compared with the finite difference and finite element counterparts. A comparison of the total and orbital energies for two diatomic systems demonstrates that the finite basis set approach can afford an accuracy approaching that achieved in finite difference and finite element methods provided that the large and flexible basis sets are systematically constructed. Some advantages of the finite basis set technique (the algebraic approximation) are emphasized.