Repulsion integrals involving Slater-type functions and Yukawa potential
In range-separated functionals using basis sets of exponential functions, the Yukawa potential appears as the natural choice for the attenuated electron–electron repulsion. The development of these methods requires one- and two-center integrals involving two exponential functions and the Yukawa pote...
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Veröffentlicht in: | Theoretical chemistry accounts 2013, Vol.132 (1), Article 1304 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | In range-separated functionals using basis sets of exponential functions, the Yukawa potential appears as the natural choice for the attenuated electron–electron repulsion. The development of these methods requires one- and two-center integrals involving two exponential functions and the Yukawa potential. In this work, general expressions are derived for these integrals, and stable algorithms for their efficient calculation, covering a wide range of screening parameters, are developed and tested. |
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ISSN: | 1432-881X 1432-2234 |
DOI: | 10.1007/s00214-012-1304-x |