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

 Mitiyasu MIYASITA1,2,Katsuhiko HIGUCHI1,Masahiko HIGUCHI3

 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 schemeare 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.

 

 https://arxiv.org/ftp/arxiv/papers/0906/0906.2581.pdf