Improved partition-expansion of two-center distributions involving slater functions

The calculation of the electronic structure of large systems is facilitated by the substitution of the two‐center distributions by their projections on auxiliary basis sets of one‐center functions. An alternative is the partition–expansion method in which one first decides what part of the distribut...

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Veröffentlicht in:	Journal of computational chemistry 2013-08, Vol.34 (21), p.1800-1809
Hauptverfasser:	López, Rafael, Ramírez, Guillermo, Ema, Ignacio, Rico, Jaime Fernández
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry density functional electron density Electrons Integrals Molecules Normal distribution resolution of the identity methods
Online-Zugang:	Volltext
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