Half-numerical evaluation of pseudopotential integrals.
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.
Flores-Moreno
Roberto
R
Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 Mexico D.F. 07000, Mexico. rflores@cinvestar.mx
Alvarez-Mendez
Rodrigo J
RJ
Vela
Alberto
A
Köster
Andreas M
AM