The importance of current contributions to shielding constants in density-functional theory
Author:
Affiliation:
1. Department of Chemistry
2. Centre for Theoretical and Computational Chemistry
3. University of Oslo
4. Oslo N-0315
5. Norway
Abstract
The sources of error in the calculation of nuclear-magnetic-resonance shielding constants determined by density-functional theory are examined.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP02682B
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1. Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
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3. Density-functional theory in strong magnetic fields
4. Magnetic-field density-functional theory
5. Choice of basic variables in current-density-functional theory
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