Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations
Author:
Affiliation:
1. Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany
Funder
Deutsche Forschungsgemeinschaft
Studienstiftung des Deutschen Volkes
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01223
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1. Calculation of NMR and EPR Parameters
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3. Spin Component-Scaled Second-Order Møller–Plesset Perturbation Theory for Calculating NMR Shieldings
4. The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
5. A semiempirical generalized gradient approximation exchange-correlation functional
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