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NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

Loibl, Stefan and Schütz, Martin (2012) NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals. The Journal of Chemical Physics.

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Abstract

An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Møller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London ...

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Item Type:Article
Date:27 August 2012
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
10.1063/1.4744102DOI
Classification:
NotationType
87.15.M- Spectra of biomoleculesPACS
36.20.Kd Electronic structure and spectraPACS
31.15.vq Electron correlation calculations for polyatomic moleculesPACS
31.15.xp Perturbation theoryPACS
87.14.gk DNAPACS
87.15.ad Analytical theoriesPACS
Keywords:approximation theory, biological NMR, DNA, electron correlations, Gaussian processes, molecular biophysics, nuclear screening, orbital calculations, perturbation theory
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Martin Schnabl
Deposited On:23 Oct 2012 06:37
Last Modified:13 Mar 2014 19:17
Item ID:26462
Owner Only: item control page

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