Methods of high-precision optimization of basis functions in calculating the analytical HF-orbitals of atoms with open-shells of identical symmetry
Yu. B. Malykhanov1, I. N. Eryomkin2, S. V. Evseev3
| Annotation | The algorithm of high-precision optimization of basis functions suggested previously for calculating the analytical Hartree---Fock orbitals of open-shells atoms is generalized to open-shells systems of identical symmetry. With the use of orbital exponents of Slater-type atomic orbitals optimized with high accuracy by methods of minimization of the first and second orders energy values for atoms with two open shells of $s$-type of identical symmetry are calculate within the limits of Roothaan---Hartree---Fock atomic theory. |
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| Keywords | atomic orbital, Hartree---Fock method, energy, atom, open shell. |
1Professor,M. E. Evsev'ev Mordovian State Pedagogical Institute, Saransk; malykhanov@mail.ru
2Senior teacher, M. E. Evsev'ev Mordovian State Pedagogical Institute, Saransk; eryomkin@mail.ru
3Postgraduate student, M. E. Evsev'ev Mordovian State Pedagogical Institute, Saransk; evsey2006@ya.ru
Citation: Yu. B. Malykhanov, I. N. Eryomkin, S. V. Evseev, "[Methods of high-precision optimization of basis functions in calculating the analytical HF-orbitals of atoms with open-shells of identical symmetry]", Zhurnal Srednevolzhskogo matematicheskogo obshchestva,12:4 (2010) 146–151 (In Russian)
