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Quantum-Chemical Calculation of Matrix Elements in a Basis of Functions with Polynomial Tails

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Abstract

A numerical integration method is suggested for calculating Hamiltonian matrix elements in a basis of functions with polynomial tails with allowance for discontinuities of higher-order derivatives of the basis function within the domain of integration. The method is tested by calculating matrix elements for a copper crystal. The results for the overlap matrix elements are presented demonstrating efficiency of the method.

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Authors and Affiliations

  1. G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Russia

    V. M. Tapilin

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  1. V. M. Tapilin
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Tapilin, V.M. Quantum-Chemical Calculation of Matrix Elements in a Basis of Functions with Polynomial Tails. Journal of Structural Chemistry 44, 531–537 (2003). https://doi.org/10.1023/B:JORY.0000017927.01894.0f

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  • DOI: https://doi.org/10.1023/B:JORY.0000017927.01894.0f

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