Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities-Reference-Cited by-同舟云学术

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities

Published:2023-12-15 Issue:51 Volume:127 Page:10896-10907
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Schattenberg Caspar J.¹,Wodyński Artur¹,Åström Hugo²,Sundholm Dage²^ORCID,Kaupp Martin¹^ORCID,Lehtola Susi²³^ORCID

Affiliation:

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

2. Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55 (A.I. Virtanens plats 1), University of Helsinki FI-00014, Finland

3. Molecular Sciences Software Institute, Blacksburg, Virginia 24061, United States

Funder

Luonnontieteiden ja Tekniikan Tutkimuksen Toimikunta

Suomen Tiedeseura

Deutsche Forschungsgemeinschaft

Svenska Kulturfonden

Magnus Ehrnroothin S??ti?

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c06244

Reference141 articles.

1. Inhomogeneous Electron Gas

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

5. GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods

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