Towards quantifying the role of exact exchange in predictions of transition metal complex properties
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Funder
MIT Energy Initiative seed grant
Burroughs Wellcome Fund (BWF)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4926836
Reference83 articles.
1. Perspective on density functional theory
2. Applications and validations of the Minnesota density functionals
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. Toward reliable density functional methods without adjustable parameters: The PBE0 model
5. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
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