Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-19940
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.
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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.
|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Institute of Physical Chemistry|
|Date:||07 July 2009|
|Deposited On:||31 Jul 2009 12:36|
|Last Modified:||28 Nov 2013 00:55|
|Publisher:||American Institute of Physics|
|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|
|Citations:||Web of Science®. Times Cited: 20|
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