Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties
- 作者: Kapusta K.1,2, Voronkov E.3, Okovytyy S.1,2, Korobov V.2, Leszczynski J.1
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隶属关系:
- Interdisciplinary Center for Nanotoxicity, Jackson State University
- Oles Honchar Dnipro National University
- Independent researcher
- 期: 卷 92, 编号 13 (2018)
- 页面: 2827-2834
- 栏目: Photochemistry and Magnetochemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170305
- DOI: https://doi.org/10.1134/S0036024418130174
- ID: 170305
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详细
The new approach for the determination of orbital exponents and contracted coefficients for STO-3G family basis sets has been proposed. Calculations of the necessary coefficients have been performed using Mathcad program package with Minerr solving block. This approach has been used to perform the approximation of the Slater-type orbital (STO) by three Gaussian-type orbitals (GTO). The performance of such modified basis sets has been tested for the calculations of atomic energies using STO(0)-3G basis set and for nuclear magnetic shielding tensors using STO(1M)-3G basis set. The obtained atomic energies are characterized by lower values than those calculated using old parameters. The results for 1H and 13C chemical shifts calculations demonstrate better agreement with the experimental data compared to the data obtained using standard basis sets, such as 6-311G (2d, p), cc-pVDZ and pcS-1. Required time of calculations using the basic set suggested by us is less than the time spent on the calculation using standard basic sets with a similar number of basis functions. Physically adapted and at the same time small by size basic set STO(1M)-3G is perspective for the calculation of magnetic properties of big molecular systems. Proton and 13C chemical shifts have been calculated for molecules of adenosine monophosphate (AMP) and flavinadenine dinucleotide (FAD), that play an important role in various biological processes. For both molecules the results of the calculation have shown values close to the experimental data.
作者简介
K. Kapusta
Interdisciplinary Center for Nanotoxicity, Jackson State University; Oles Honchar Dnipro National University
编辑信件的主要联系方式.
Email: karina.kapusta@icnanotox.org
美国, Jackson, MS, 39217; Dnipro, 49010
E. Voronkov
Independent researcher
Email: karina.kapusta@icnanotox.org
乌克兰, Dnipro
S. Okovytyy
Interdisciplinary Center for Nanotoxicity, Jackson State University; Oles Honchar Dnipro National University
Email: karina.kapusta@icnanotox.org
美国, Jackson, MS, 39217; Dnipro, 49010
V. Korobov
Oles Honchar Dnipro National University
Email: karina.kapusta@icnanotox.org
乌克兰, Dnipro, 49010
J. Leszczynski
Interdisciplinary Center for Nanotoxicity, Jackson State University
Email: karina.kapusta@icnanotox.org
美国, Jackson, MS, 39217
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