Iterative Quadratically Convergent Algorithm for Solving the General Hartree—Fock—Roothaan Equations

Abstract

A detailed numerical method has been developed for solving the most general case of the Hartree—Fock—Roothaan equations, which arise in the numerical calculation of atomic and molecular wavefunctions. The method is quadratically convergent and has been tested on a number of practical problems, including the calculation of a Hartree—Fock wavefunction for the lithium atom and the CN molecule. The generality and reliability of the method are discussed.