High-precision calculation energies of atoms in the Roothaan—Hartree—Fock approximation

Within limits of the Roothaan—Hartree—Fock atomic theory, high-precision calculations of analytical Hartree—Fock orbitals and energies have been performed for atoms from He to Xe. Nonlinear parameters (orbital exponents) of AOs were optimized by methods of the second order with exceptional accuracy. As a result, it was possible to exactly satisfy the virial relation ($10^{-15}$—$10^{-17}$), with calculated atomic term energies being close to the Hartree—Fock limit.