Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
109 (1998), S. 881-890
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A rigorous general formula for calculating the electron repulsion integral (ERI) over the solid harmonic (SH) Gaussian-type orbitals (GTOs) can be derived. A general algorithm can be obtained from this formula named as accompanying coordinate expansion (ACE) b3k3. This algorithm is capable of computing very fast SH-ERIs, especially for SH contracted GTOs. Numerical assessment is shown for the (LL|LL) class of SH-ERIs (L=2–5). It is found that the present ACE-b3k3 algorithm is the fastest among all algorithms in the literature in the floating-point-opration (FLOP) count assessment when the degree of contraction is large. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.476628
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