Abstract

Molecular integrals are formulated over the Laguerre Gaussian-type functions (LGTF) of real spherical harmonics. They include the overlap integrals and the energy integrals of kinetic, nuclear attraction, and electron repulsion. For the nuclear-attraction integrals the formulations based on the point as well as the Gaussian nuclear charge distribution models are presented. Integral formulas over the LGTFs of real spherical harmonics are found a little more complicated than those of the LGTFs of complex spherical harmonics due to the summations over magnetic quantum numbers. Keywords: molecular integral, Gaussian-type function, spherical harmonic, solid harmonic, Sonine polynomial.

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