Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties

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 a...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2018-12, Vol.92 (13), p.2827-2834
Hauptverfasser:	Kapusta, K., Voronkov, E., Okovytyy, S., Korobov, V., Leszczynski, J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adenosine monophosphate Basis functions Biological activity Carbon 13 Chemistry Chemistry and Materials Science Magnetic properties Magnetic shielding Mathematical analysis Organic chemistry Photochemistry and Magnetochemistry Physical Chemistry Tensors
Online-Zugang:	Volltext
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