Convergence of translation formulas for the computation of multicenter integrals over Slater orbitals

被引：9

作者：

Guseinov, II ^{[1
]}

Mamedov, BA

机构：

[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, Canakkale, Turkey

[2] Gaziosmanpa Univ, Fac Arts & Sci, Dept Phys, Tokat, Turkey

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2001年 / 174卷 / 01期

关键词：

auxiliary functions; Slater-type orbitals; overlap integrals;

D O I：

10.1006/jcph.2001.6924

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Multicenter electron-repulsion integrals are calculated using auxiliary functions and two kinds of translation formulas for Slater-type orbitals (STOs) obtained from the expansion of STOs, in terms of exponential-type orbitals at a displaced center, that form complete orthonormal sets and are represented by linear combinations of STOs. The convergence of the series for real STOs is tested by calculating concrete cases. Accuracy of the results is quite high for quantum numbers, screening constants, and location of STOs. (C) 2001 Elsevier Science.

引用

页码：428 / 437

页数：10

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