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 ge...
| Publié dans: | Journal of computational chemistry. - 1984. - 27(2006), 9 vom: 15. Juli, Seite 1009-19 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2006
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |