A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions-Reference-Cited by-同舟云学术

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Published:2017 Issue:48 Volume:19 Page:32184-32215
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Goerigk Lars¹²³⁴^ORCID,Hansen Andreas⁵⁶⁷⁸^ORCID,Bauer Christoph⁵⁶⁷⁸^ORCID,Ehrlich Stephan⁵⁶⁷⁸,Najibi Asim¹²³⁴^ORCID,Grimme Stefan⁵⁶⁷⁸^ORCID

Affiliation:

1. School of Chemistry

2. The University of Melbourne

3. Parkville

4. Australia

5. Universität Bonn

6. Mulliken Center for Theoretical Chemistry

7. Bonn

8. Germany

Abstract

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Funder

Deutsche Forschungsgemeinschaft

Australian Research Council

National Computational Infrastructure

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP04913G

Reference233 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects