What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?-Reference-Cited by-同舟云学术

What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?

Published:2014-05-21 Issue:6 Volume:10 Page:2291-2305
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yu Haoyu¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Funder

Air Force Office of Scientific Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5000814

Reference89 articles.

1. Dynamical and Nondynamical Correlation

2. Left-right correlation energy

3. The two faces of static correlation

4. Analysis of nondynamical correlation in the metal–ligand bond. Pauli repulsion and orbital localization in MnO−4

5. Exchange and dynamic correlation

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