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 I., Mamedov B.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.677, ss.7-10, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 677
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.01.040
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.7-10

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.