In:
The Journal of Chemical Physics, AIP Publishing, Vol. 127, No. 11 ( 2007-09-21)
Kurzfassung:
We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter.
Materialart:
Online-Ressource
ISSN:
0021-9606
,
1089-7690
Sprache:
Englisch
Verlag:
AIP Publishing
Publikationsdatum:
2007
ZDB Id:
3113-6
ZDB Id:
1473050-9