Algorithm for the storage of expansion coefficients for the product of associated Legendre functions in elliptical coordinates useful for the calculations of molecular integrals

Guseinov, II; Mamedov, BA

doi:10.1016/j.theochem.2004.01.040

Algorithm for the storage of expansion coefficients for the product of associated Legendre functions in elliptical coordinates useful for the calculations of molecular integrals

Atıf İçin Kopyala

Guseinov I., Mamedov B.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.677, ss.7-10, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 677
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.01.040
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.7-10
Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır

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.