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An analytical algorithm for the evaluation of two-electron integrals in diatomics: A test calculation with an elliptical basis set

  • Quantum Mechanics
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Abstract

A purely analytical method designed to compute the two-electron integrals that appear in anab-initio calculation of the electronic structures of diatomic molecules using elliptical basis set is presented. Test calculations are successfully carried out on LiH molecule.

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Sinha, D., Basu, R. An analytical algorithm for the evaluation of two-electron integrals in diatomics: A test calculation with an elliptical basis set. Pramana - J Phys 19, 1–12 (1982). https://doi.org/10.1007/BF02846227

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  • DOI: https://doi.org/10.1007/BF02846227

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