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
Hauptverfasser: Rico, Jaime Fernández, López, Rafael, Ramírez, Guillermo, Ema, Ignacio
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Sprache:eng
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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.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-012-1304-x