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Method of Calculating Two-Center Two-Particle Matrix Elements from a Screened Coulomb Potential in an Exponential AO Basis

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Abstract

An analytical method is suggested for calculating matrix elements from an exponentially screened two-particle Coulomb potential in a basis set of exponential functions specified on different centers in space. The two-particle potentials of this type may be used to approximate the short-acting parts of atom–atomic interactions in molecules in quantum-chemical structural calculations.

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Authors and Affiliations

  1. Moscow State University, Russia

    B. K. Novosadov

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  1. B. K. Novosadov
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Novosadov, B.K. Method of Calculating Two-Center Two-Particle Matrix Elements from a Screened Coulomb Potential in an Exponential AO Basis. Journal of Structural Chemistry 42, 355–359 (2001). https://doi.org/10.1023/A:1012444517593

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  • DOI: https://doi.org/10.1023/A:1012444517593

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