How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values-Reference-Cited by-同舟云学术

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How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

Published:2018-03-21 Issue:4 Volume:14 Page:1969-1981
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hait Diptarka¹^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Funder

University of California Berkeley

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01252

Reference128 articles.

1. Perspective: Fifty years of density-functional theory in chemical physics

2. Density functional theory: Its origins, rise to prominence, and future

3. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

4. Inhomogeneous Electron Gas

5. Self-Consistent Equations Including Exchange and Correlation Effects

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