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

wim — Mon, 03 Oct 2011 12:02:02 +0000

V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, M. Waroquier

Journal of Chemical Physics

131 (1), 014106

2009

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 E1′ center in α-quartz using a quantum mechanical/molecular mechanical approach.

DOI

http://dx.doi.org/10.1063/1.3156803

Private attachment

09 j. chem. phys. 131(1)014106 weber.pdf

First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method

wim — Tue, 18 Oct 2011 07:58:02 +0000

R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, V. Weber, J. Hutter, M. Iannuzzi

Poster

Conference / event / venue

DFT2007

Amsterdam, the Netherlands

Sunday, 26 August, 2007 to Thursday, 30 August, 2007

Center for Molecular Modeling - V. Weber

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

Abstract

DOI

Private attachment

First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method

Conference / event / venue