Comment on Hartree Fock Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n STOs

Details Comment on Hartree Fock Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n STOs Comment on Hartree Fock Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n STOs

2005-10-04

arxiv.org/abs/physics/0510024v1

Physics

Chemical Physics

2 pages

Scientific paper

Recently published formulas for the one-center integrals arising in atomic Hartree-Fock-Roothaan (HFR) calculations with noninteger n STOs (S.Gumus, T. Ozdogan, Chin. J. Chem., 22 (2004) 1262) are critically analyzed. The purpose of this note is to point out that the presented in these work relations for the integer n -nuclear attraction and kinetic energy integrals which are available in the literature (C.C.J. Roothaan, J. Chem. Phys., 19 (1951) 1445) can not be used for noninteger STOs. In addition, the formulas for two-electron integrals can be obtained from the published in the literature (T. Koga, K. Kanayama, Chem.Phys.Let., 266(1997)123; I.I. Guseinov, B.A. Mamedov, Theor. Chem. Acc.,108 (2002) 21) relations by changing the indices. It should be noted that the accuracy of computer values for ground states energy of some closed and open shell atoms in the case of noninteger n STOs is not guaranteed since the calculations were performed by the use of integer n -one electron integrals. It is argued that the paper sheds no new light on the subject and that it is altogether misleading.

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