Comment on “Analytical evaluation for two-center nuclear attraction integrals over Slater type orbitals by using Fourier transform method” by S. Özcan and E. Öztekin (J. Math. Chem. DOI 10.1007/s10910-008-9398-z)

2008 ◽  
Vol 45 (4) ◽  
pp. 1166-1169
Author(s):  
I. I. Guseinov
Keyword(s):  
Fourier Transform ◽  
Slater Type Orbitals ◽  
Analytical Evaluation ◽  
Slater Type ◽  
Transform Method ◽  
Fourier Transform Method ◽  
Nuclear Attraction

A FOURIER TRANSFORM APPROACH FOR TWO-CENTER OVERLAP-LIKE QUANTUM SIMILARITY INTEGRALS OVER SLATER TYPE ORBITALS

2004 ◽  
Vol 03 (02) ◽  
pp. 257-267 ◽  
Author(s):  
LILIAN BERLU
Keyword(s):  
Fourier Transform ◽  
Angular Momentum ◽  
Range Expansion ◽  
Expansion Method ◽  
Slater Type Orbitals ◽  
Quantum Similarity ◽  
Overlap Integrals ◽  
Slater Type ◽  
Transform Method ◽  
The Fourier Transform

In previous work,1 we presented a one center two range expansion method for the evaluation of the two-center overlap-like quantum similarity integrals over Slater type orbitals which are four orbitals overlap integrals. In this work, to improve the accuracy and to reduce the calculation times, the above integrals are developed using the Fourier transform approach and the so-called B functions. With the help of angular momentum selection rules, two-center overlap-like quantum similarity integrals are expressed as combinations of usual overlap integrals (e.g. two-orbitals) which could be evaluated very accurately using the Fourier transform method combinated with B functions.

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