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Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method


Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroquier, M (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.

Abstract

We introduce a method for the all-electron calculation of the NMR chemical shifts and the EPR g tensor using the Gaussian and augmented-plane-wave method. The presented approach is based on the generalized density functional perturbation theory. The method is validated by comparison with other theoretical methods for a selection of small molecules. We also present two exemplary applications that involve the calculation of the chemical shifts of a hydrated adenine and the g tensor for the E-1(') center in alpha-quartz using a quantum mechanical/molecular mechanical approach.

Abstract

We introduce a method for the all-electron calculation of the NMR chemical shifts and the EPR g tensor using the Gaussian and augmented-plane-wave method. The presented approach is based on the generalized density functional perturbation theory. The method is validated by comparison with other theoretical methods for a selection of small molecules. We also present two exemplary applications that involve the calculation of the chemical shifts of a hydrated adenine and the g tensor for the E-1(') center in alpha-quartz using a quantum mechanical/molecular mechanical approach.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:7 July 2009
Deposited On:31 Jul 2009 10:36
Last Modified:05 Jun 2016 07:20
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 131, 014106 (2009); doi:10.1063/1.3156803 and may be found at http://link.aip.org/link/?JCPSA6/131/014106/1
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/1.3156803

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