Calculation of multi-center integrals for the region of moderate and weak overlap

KARABULUT A., budak G., DEMİR L., NABİYEV N., ŞAHİN Y.

TURKISH JOURNAL OF CHEMISTRY, cilt.25, sa.4, ss.405-418, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 25 Sayı: 4
  • Basım Tarihi: 2001
  • Dergi Adı: TURKISH JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.405-418
  • Atatürk Üniversitesi Adresli: Evet

Özet

In this study a general formula was established for multi-center integrals over Gaussian basis sets using the two-center expansion of nuclear attraction and electron repulsion potentials. The terms of the formula are the analytical functions of interatomic distances.