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Gaussian expansion method for molecular integrals of molecular properties
Authors:Osamu Matsuoka
Abstract:The finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
Keywords:
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