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Özdoğan, Telhat; Gümüş, Sümeyye; Kara, Mehmet

doi:10.1023/a:1024786506959

Cited by 11 publications

(8 citation statements)

References 23 publications

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“…In this respect, the comment of I.I. Guseinov is important and valuable to confirm our procedures for the expansion formula for the product of two normalized associated Legendre functions and expressions for two-center overlap and nuclear attraction integrals [2,10], which also can be used in the evaluation of multicenter molecular integrals over STOs.…”

Section: Introductionmentioning

confidence: 86%

“…In the comment of I.I. Guseinov [1], it is claimed that the formulae we presented in our recent paper [2] are derived from the relationships in his studies [3][4][5], by changing the summation indices.…”

Section: Introductionmentioning

confidence: 95%

“…The aim of this study is to prove that the formulae presented in Refs. [2] for the expansion formula for the product of two normalized associated Legendre functions in ellipsoidal coordinates and expressions for two-center nuclear attraction integrals over Slater type orbitals (STOs) are obtained independently, not by changing the summation indices of the formulae in Refs. [3][4][5], as expressed by I.I.…”

Section: Introductionmentioning

confidence: 99%

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Reply to “Comment on ‘Calculation of Two-center Nuclear Attraction Integrals over Integer and Noninteger N-slater-type Orbitals in Nonlined-up Coordinate Systems” ’

Özdoğan

2005

J Math Chem

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The comments of Guseinov on our paper (T. Özdoğan, S. Gümüş and M. Kara, J. Math. Chem., 33 (2003) 181) are critically analyzed. Contrary to his comments, it is proved that the expansion formula for the product of two normalized associated Legendre functions in ellipsoidal coordinates and the expressions for two-center nuclear attraction integrals have been obtained independently, by the use of basic mathematical rules, not by changing the summation indices of expansion relationships contained in his articles. Therefore, our algorithm is original, is not affected from possible instability problems and can be used in large-scale calculations without loss of significant figures. Meanwhile, it should be mentioned that his comment on the transformation of our formulae into his formulae proves the correctness of our algorithm and therefore can be regarded as a nice sound of science.

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Section: Introductionmentioning

confidence: 86%

Section: Introductionmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

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Reply to “Comment on ‘Calculation of Two-center Nuclear Attraction Integrals over Integer and Noninteger N-slater-type Orbitals in Nonlined-up Coordinate Systems” ’

Özdoğan

2005

J Math Chem

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“…Although it is well known from the earlier literature 9 that STOs with noninteger principal quantum numbers (noninteger n ‐STOs) lead to better energies than STOs with integer principal quantum numbers (integer n ‐STOs), the idea of using noninteger n ‐STOs in molecular orbital calculations seems to have been dormant for last two decades, except for the recent works of Koga et al 10, Mekelleche et al 11, and our more recent works 12–17.…”

Section: Introductionmentioning

confidence: 98%

Fast and stable algorithm for analytical evaluation of two‐center overlap integrals over Slater‐type orbitals with integer and noninteger principal quantum numbers

Özdoğan

2004

Int J of Quantum Chemistry

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ABSTRACT:A unified algorithm is presented for analytical evaluation of two-center overlap integrals over Slater-type orbitals with integer and noninteger principal quantum numbers. Two-center overlap integrals are expressed as finite sum of Gaunt coefficients and auxiliary functions S n,nЈ L ( p, t). Special attention is paid to the efficient calculation of this auxiliary function by introducing analytic and recurrence relations. In order to test the accuracy of the formula for two-center overlap integrals, we performed an extensive study in which quantum numbers, orbital exponents, and internuclear distances were varied over wide ranges. We found that the method presented here for two-center overlap integrals is fully reliable for very high quantum numbers and the computation times are very low.

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“…In the late of 90s one more attempt was made by Mekelleche and Baba−Ahmed [70,71]. Due to lack of benchmark values for the integrals then, a tremendous number of papers were published (Mostly by Guseinov, his co−workers [72][73][74][75][76][77][78] and Ozdogan, his co−workers [79][80][81][82]. We only cite here, those that are noteworthy.…”

Section: Introductionmentioning

confidence: 99%

Analytical evaluation of relativistic molecular integrals. II: Method of computation for molecular auxiliary functions involved

Bağcı

Hoggan

Adak

2018

Rend. Fis. Acc. Lincei

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Fully analytical method for calculation of the molecular integrals over Slater−type orbitals with non−integer principal quantum numbers are proposed. These integrals are expressed through relativistic molecular auxiliary functions derived in our previous paper [Phys. Rev. E 91, 023303 (2015)]. The procedure for computation of the molecular auxiliary functions is detailed. It applies both in relativistic and non-relativistic electronic structure theory. It is capable of yielding highly accurate molecular integrals for all ranges of orbital parameters and quantum numbers.

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Cited by 11 publications

References 23 publications

Reply to “Comment on ‘Calculation of Two-center Nuclear Attraction Integrals over Integer and Noninteger N-slater-type Orbitals in Nonlined-up Coordinate Systems” ’

Reply to “Comment on ‘Calculation of Two-center Nuclear Attraction Integrals over Integer and Noninteger N-slater-type Orbitals in Nonlined-up Coordinate Systems” ’

Fast and stable algorithm for analytical evaluation of two‐center overlap integrals over Slater‐type orbitals with integer and noninteger principal quantum numbers

Analytical evaluation of relativistic molecular integrals. II: Method of computation for molecular auxiliary functions involved

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