Algorithm for the storage of expansion coefficients for the product of associated Legendre functions in elliptical coordinates useful for the calculations of molecular integrals
[ X ]
Tarih
2004
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
An algorithm is presented for the generation and storage of expansion coefficients for the product of two associated Legendre functions both with different centers introduced by the one of authors [J. Phys. B 3 (1970) 1399] for the calculation of multicenter integrals over STOs using auxiliary functions. The formulae for retrieving these coefficients in a non-sequential fashion are developed and presented. We believe that the use of formulae given in this work for the storage of expansion coefficients will have important contributions in reducing requirements for computer time in the calculation of molecular integrals with the aid of auxiliary functions. (C) 2004 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Hartree-Fock approximation, multicenter integrals, auxiliary functions
Kaynak
Journal of Molecular Structure-Theochem
WoS Q Değeri
Q3
Scopus Q Değeri
N/A
Cilt
677
Sayı
1-3
