Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods
- Author(s)
- Filipe Vasconcelos, Gilles A. de Wijs, Remco W. A. Havenith, Martijn Marsman, Georg Kresse
- Abstract
Two finite-field implementations for the calculation of chemical shieldings of molecular systems using a plane-wave basis set and the Gauge-Including Projector-Augmented-Wave method are presented. The direct approach mimics the nuclear magnetic resonance experiment in that it puts the molecule in a uniform magnetic field and obtains shieldings from the current response. The other is based on the recently introduced “converse method” [T. Thonhauser, D. Ceresoli, A. A. Mostofi et al. , J. Chem. Phys.131, 101101 (Year: 2009)]10.1063/1.3216028. In both methods two-center contributions to the shieldings can be included via a numerically simple augmentation construction. Results obtained with both methods are discussed as well as (dis)similarities in their behaviors.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Radboud University, University of Groningen
- Journal
- Journal of Chemical Physics
- Volume
- 139
- No. of pages
- 16
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4810799
- Publication date
- 07-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/da437238-4117-43c6-8618-45397d446e14