Accurate relativistic energies of one- and two-electron systems using Gaussian wave functions

Cencek, Wojciech; Kutzelnigg, Werner
October 1996
Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p5878
Academic Journal
Gaussian wave functions with optimized nonlinear variational parameters are applied to evaluate clamped-nucleus nonrelativistic energies as well as the lowest order relativistic corrections for the ground states of the hydrogen atom, hydrogen molecular ion H+2, helium atom, and hydrogen molecule. The two-electron functions used depend explicitly on the interelectronic distance r12 but do not describe the cusp properly. Despite this, for H+2 and H2 the results are more accurate than ever reported, and for He they are inferior only to the best calculations employing Hylleraas-type expansions. It is demonstrated that, contrary to a common opinion, Gaussian wave functions are very well suited for high-accuracy relativistic computations even in the Breit–Pauli approximation, provided that the nonlinear parameters are optimized with respect to the nonrelativistic energy. © 1996 American Institute of Physics.


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