Half-numerical evaluation of pseudopotential integrals |
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Authors: | Flores-Moreno Roberto Alvarez-Mendez Rodrigo J Vela Alberto Köster Andreas M |
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Institution: | Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 Mexico D.F. 07000, Mexico. rflores@cinvestar.mx |
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Abstract: | A half-numeric algorithm for the evaluation of effective core potential integrals over Cartesian Gaussian functions is described. Local and semilocal integrals are separated into two-dimensional angular and one-dimensional radial integrals. The angular integrals are evaluated analytically using a general approach that has no limitation for the l-quantum number. The radial integrals are calculated by an adaptive one-dimensional numerical quadrature. For the semilocal radial part a pretabulation scheme is used. This pretabulation simplifies the handling of radial integrals, makes their calculation much faster, and allows their easy reuse for different integrals within a given shell combination. The implementation of this new algorithm is described and its performance is analyzed. |
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Keywords: | half‐numerical evaluation pseudopotential integrals |
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