Algorithm for the storage of Clebsch-Gordan and Gaunt coefficients with the same selection rule and its application to multicenter integrals
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Tarih
2005
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Common algorithm is presented for the generation and storage of all unique, non-zero Clebsch-Gordan and Gaunt coefficients for which the sum of the three angular momentum quantum numbers is a non-negative even integer. This algorithm is especially useful for the fast computation of arbitrary multicenter integrals over Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan and Hylleraas approaches. The storage algorithm obtained for the Clebsch-Gordan and Gaunt coefficients is utilized, as for examples, in the computation of two-electron multicenter integrals occurring in the Hartree-Fock-Roothaan equations of a molecule. (c) 2004 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Clebsch-Gordan and Gaunt coefficients, multicenter integrals, Slater type orbitals
Kaynak
Journal of Molecular Structure-Theochem
WoS Q Değeri
Q3
Scopus Q Değeri
N/A
Cilt
715
Sayı
1-3
