An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals-Reference-Cited by-同舟云学术

An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals

Published:2020-01-03 Issue:2 Volume:16 Page:931-943
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Schattenberg Caspar Jonas¹,Reiter Kevin²,Weigend Florian²^ORCID,Kaupp Martin¹^ORCID

Affiliation:

1. Technische Universität Berlin, Institut für Chemie, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany

2. Karlsruher Institut für Technologie (KIT), Institut für Nanotechnologie, Postfach 3640, D-76021 Karlsruhe, 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.9b00944

Reference75 articles.

1. Calculation of NMR and EPR Parameters

2. Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts

3. The density functional calculation of nuclear shielding constants using London atomic orbitals

4. A comparison of models for calculating nuclear magnetic resonance shielding tensors

5. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

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