dorsal/arxiv
View SchemaComment on Hartree Fock Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n STOs
| Authors | I. I. Guseinov |
|---|---|
| Categories | |
| ArXiv ID | physics/0510024 |
| URL | https://arxiv.org/abs/physics/0510024 |
Abstract
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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"abstract": "Recently published formulas for the one-center integrals arising in atomic\nHartree-Fock-Roothaan (HFR) calculations with noninteger n STOs (S.Gumus, T.\nOzdogan, Chin. J. Chem., 22 (2004) 1262) are critically analyzed. The purpose\nof this note is to point out that the presented in these work relations for the\ninteger n -nuclear attraction and kinetic energy integrals which are available\nin the literature (C.C.J. Roothaan, J. Chem. Phys., 19 (1951) 1445) can not be\nused for noninteger STOs. In addition, the formulas for two-electron integrals\ncan be obtained from the published in the literature (T. Koga, K. Kanayama,\nChem.Phys.Let., 266(1997)123; I.I. Guseinov, B.A. Mamedov, Theor. Chem.\nAcc.,108 (2002) 21) relations by changing the indices. It should be noted that\nthe accuracy of computer values for ground states energy of some closed and\nopen shell atoms in the case of noninteger n STOs is not guaranteed since the\ncalculations were performed by the use of integer n -one electron integrals. It\nis argued that the paper sheds no new light on the subject and that it is\naltogether misleading.",
"arxiv_id": "physics/0510024",
"authors": [
"I. I. Guseinov"
],
"categories": [
"physics.chem-ph"
],
"title": "Comment on Hartree Fock Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n STOs",
"url": "https://arxiv.org/abs/physics/0510024"
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