Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties
- Authors: Kapusta K.1,2, Voronkov E.3, Okovytyy S.1,2, Korobov V.2, Leszczynski J.1
- 
							Affiliations: 
							- Interdisciplinary Center for Nanotoxicity, Jackson State University
- Oles Honchar Dnipro National University
- Independent researcher
 
- Issue: Vol 92, No 13 (2018)
- Pages: 2827-2834
- Section: Photochemistry and Magnetochemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170305
- DOI: https://doi.org/10.1134/S0036024418130174
- ID: 170305
Cite item
Abstract
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.
About the authors
K. Kapusta
Interdisciplinary Center for Nanotoxicity, Jackson State University; Oles Honchar Dnipro National University
							Author for correspondence.
							Email: karina.kapusta@icnanotox.org
				                					                																			                												                	United States, 							Jackson, MS, 39217; Dnipro, 49010						
E. Voronkov
Independent researcher
														Email: karina.kapusta@icnanotox.org
				                					                																			                												                	Ukraine, 							Dnipro						
S. Okovytyy
Interdisciplinary Center for Nanotoxicity, Jackson State University; Oles Honchar Dnipro National University
														Email: karina.kapusta@icnanotox.org
				                					                																			                												                	United States, 							Jackson, MS, 39217; Dnipro, 49010						
V. Korobov
Oles Honchar Dnipro National University
														Email: karina.kapusta@icnanotox.org
				                					                																			                												                	Ukraine, 							Dnipro, 49010						
J. Leszczynski
Interdisciplinary Center for Nanotoxicity, Jackson State University
														Email: karina.kapusta@icnanotox.org
				                					                																			                												                	United States, 							Jackson, MS, 39217						
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