Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
113 (2000), S. 7818-7829
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A rigorous general formula can be derived for the electron repulsion integral (ERI) over the generally contracted (GC) solid harmonic (SH) Gaussian-type orbitals by the use of the "reducing triply mixed solid harmonics" defined in this article. A general algorithm is obtained inductively from the general formula by the use of the "triply mixed solid harmonics" defined in this article. This algorithm is named as ACEb3k3-SH-GC. This ACEb3k3-SH-GC is rigorous and capable of computing the above SH-ERI very fast. Numerical assessment can be performed for (LL|LL) class of SH-ERIs (L=2–5). It is found that the present ACEb3k3-SH-GC is severalfold to a thousandfold faster than the ACEb3k3 algorithm for the usual segment contraction (which is named as ACEb3k3-SH-SC and is the fastest algorithm of all methods in the literature) for the generally contracted (LL|LL) class of SH-ERIs. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1316013
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