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- Title
Half-numerical evaluation of pseudopotential integrals.
- Authors
Flores-Moreno, Roberto; Alvarez-Mendez, J.; Vela, Alberto; Köster, Andreas M.
- 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. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1009–1019, 2006
- Subjects
INTEGRALS; ALGORITHMS; NUMERICAL analysis; GAUSSIAN processes; CHEMISTRY
- Publication
Journal of Computational Chemistry, 2006, Vol 27, Issue 9, p1009
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.20410