Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr 45470, Germany
Funder
Max-Planck-Gesellschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00624
Reference111 articles.
1. Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals
2. Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
3. GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calculations of nuclear magnetic shielding constants
4. Coupled‐cluster calculations of nuclear magnetic resonance chemical shifts
5. Gauge‐invariant calculation of nuclear magnetic shielding constants at the coupled–cluster singles and doubles level
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