Novel Physically Adapted STO##-3G Basis Sets. Efficiency for Prediction of Second-Order Electric and Magnetic Properties of Aromatic Hydrocarbons
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John Wiley & Sons, Inc.
Abstract
EN: Efficient scheme for construction of physically justified STO##-3Gel and STO##-3Gmag basis sets has been proposed. It is based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields. The test calculations of polarizability, magnetic susceptibility and chemical shifts performed for a series of aromatic compounds within the developed basis set in the framework of Hartree-Fock and Density Functional Theory (DFT) approaches show good agreement of the predicted properties with experiments.
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EugeneVoronkov: ORCID 0000-0003-4908-7496
Keywords
polarizability, magnetizability, nuclear magnetic shielding, ab initio, basis set, поляризовність, магнітна сприйнятливість, ядерне магнітне екранування, неемпірично, базисний набір, поляризуемость, магнитная восприимчивость, ядерное магнитное экранирование, неэмпирически, базисный набор, Scopus, скопус, КФ
Citation
Voronkov, E. Novel Physically Adapted STO##-3G Basis Sets. Efficiency for Prediction of Second-Order Electric and Magnetic Properties of Aromatic Hydrocarbons / E. Voronkov, V. Rossikhin, S. Okovytyy, A. Shatckih, V. Bolshakov, J. Leszczynski // International Journal of Quantum Chemistry. – 2012. – Vol. 112., Is. 12. – P. 2444–2449. – DOI: 10.1002/qua.23256.