CALCULATION OF OPEN <i>p</i>-SHELL ATOMS IN ALGEBRAIC APPROACH OF HARTREE-FOCK METHOD
Within limits of the Roothaan-Hartree-Fock atomic theory (Roothaan-Bagus method), high-precision calculations of analytical Hartree-Fock orbitals and energies have been performed for all open p-shell atoms of the Periodic system. These were calculated in an algebraic approach using Slater type atomic orbitals (AOs) as basic functions. 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 (10-14-10-17), with calculated atomic term energies being close to the Hartree-Fock limit.