An Alternative Scheme for Calculating the Unrestricted Hartree-Fock Equation: Application to the Boron and Neon Atoms

Abstract

We present an alternative scheme for calculating the unrestricted Hartree-Fock equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity and accuracy of the present scheme are confirmed by actual calculations of the boron and neon atoms. It is shown that the present scheme not only gives the reasonably lower total energy but also conserves the virial relation with enough accuracy.