Accuracy of finite‐difference harmonic frequencies in density functional theory-Reference-Cited by-同舟云学术

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Accuracy of finite‐difference harmonic frequencies in density functional theory

Published:2017-05-10 Issue:19 Volume:38 Page:1678-1684
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Liu Kuan‐Yu¹,Liu Jie¹,Herbert John M.¹^ORCID

Affiliation:

1. Department of Chemistry and BiochemistryThe Ohio State UniversityColumbus Ohio43210

Funder

U.S. Department of Energy

Basic Energy Sciences

Division of Chemistry

Directorate for Geosciences

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24811

Reference29 articles.

1. Parallelization of analytical Hartree—Fock and density functional theory Hessian calculations. Part I: parallelization of coupled-perturbed Hartree—Fock equations

2. Nonlocal van der Waals density functional: The simpler the better

3. ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

4. Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

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