Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency-Reference-Cited by-同舟云学术

Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency

Published:2017-12-28 Issue:1 Volume:14 Page:191-197
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Reiter Kevin¹,Mack Fabian²,Weigend Florian¹²^ORCID

Affiliation:

1. Institut für Nanotechnologie, Karlsruher Institut für Technologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

2. Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01115

Reference39 articles.

1. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

2. Self-consistent perturbation theory of diamagnetism

3. Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals