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A New Approach To Relativistic Gaussian Basis Functions: Theory And Applications

Rajat K. Chaudhuri·Prafulla K. Panda·B. P. Das
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Abstract

We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the computational costs in the evaluation of two-electron radial integrals. The orbitals generated by this method are employed to compute the ionization potentials, excitation energies and oscillator strengths of alkali-metal atoms and elements of group IIIA through second order many-body perturbation theor and other correlated theories.

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Rajat K. Chaudhuri, Prafulla K. Panda, B. P. Das. 1998-09-08. A New Approach To Relativistic Gaussian Basis Functions: Theory And Applications. https://doi.org/10.1103/physreva.59.1187

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