Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman theorem
A direct relationship is established between the degree of fulfillment of the Hellman-Feynman (electrostatic) theorem, measured as the difference between energy derivatives and electrostatic forces, and the stability of the basis set, measured from the indices that characterize the distance of the s...
| Publié dans: | Journal of computational chemistry. - 1984. - 28(2007), 4 vom: 01. März, Seite 748-58 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2007
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |