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  • American Institute of Physics (AIP)  (2)
  • 1995-1999  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Rigorous and rapid calculation of the electron repulsion integral over the uncontracted solid harmonic Gaussian-type orbitals (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4913-4922 
    Details
    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 uncontracted solid harmonic (SH) Gaussian-type orbitals (GTOs) can be derived by the use of the "reducing mixed solid harmonics" defined in this paper. A general algorithm can be obtained inductively from this formula with the use of the "mixed solid harmonics" also defined in this paper. This algorithm is named as accompanying coordinate expansion (ACE) b1k1. This ACE-b1k1 is capable of computing very fast SH-ERIs. The floating-point operation (FLOP) count assessment is shown for the (LL|LL) class of SH-ERIs (L=2–5). It is found that the present ACE-b1k1 algorithm is the fastest among all algorithms in the literature for the ERI over the uncontracted SH-GTOs. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479785
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  • 2
    Electronic Resource
    Electronic Resource
    Rigorous formula for the fast calculation of the electron repulsion integral over the solid harmonic Gaussian-type orbitals (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 881-890 
    Details
    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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    Paper (German National Licenses)
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