Unified treatment of two-center Coulomb and hybrid integrals with Slater-type orbitals using auxiliary functions

1995 ◽  
Vol 339 (1-3) ◽  
pp. 243-244 ◽  
Author(s):  
I.I. Guseinov ◽  
R.F. Yassen
Keyword(s):  
Slater Type Orbitals ◽  
Slater Type ◽  
Auxiliary Functions

scholarly journals Use of lined-up auxiliary functions in the evaluation of overlap integrals over integer and non-integer n Slater type orbitals

2019 ◽  
Vol 12 ◽  
pp. 298-301
Author(s):  
Israfil I. Guseinov ◽  
Zekayi Andıç ◽  
Bahtiyar A. Mamedov ◽  
Nurşen Seçkin Görgün
Keyword(s):  
Slater Type Orbitals ◽  
Overlap Integrals ◽  
Slater Type ◽  
Auxiliary Functions

COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS

2002 ◽  
Vol 01 (01) ◽  
pp. 17-24 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Series Expansion ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Auxiliary Functions ◽  
Quantum Numbers ◽  
Slater Orbitals ◽  
Nuclear Attraction

A unified treatment of multicenter nuclear-attraction integrals with integer n and noninteger n* Slater-type orbitals (ISTOs and NISTOs) is described. Using different sets of series expansion formulas for NISTOs and their two-center distributions in terms of ISTOs at a displaced center obtained by one of the authors, the three-center nuclear-attraction integrals over NISTOs are expressed through the products of overlap and two-center nuclear-attraction integrals. The two-center overlap and nuclear-attraction integrals are calculated by the use of well-known auxiliary functions Aσ and Bk. Accuracy of the computer results is quite high for quantum numbers, screening constants, and location of orbitals.

Auxiliary functions for molecular integrals with Slater-type orbitals. I. Translation methods

2006 ◽  
Vol 106 (9) ◽  
pp. 1986-1997 ◽  
Author(s):  
J. J. Fernández ◽  
R. López ◽  
I. Ema ◽  
G. Ramírez ◽  
J. Fernández Rico
Keyword(s):  
Slater Type Orbitals ◽  
Slater Type ◽  
Auxiliary Functions ◽  
Molecular Integrals ◽  
Translation Methods
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