Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn

Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion

Published:2014-05-02 Issue:5 Volume:10 Page:2054-2063
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Huang Yuanhang¹,Goldey Matthew²³,Head-Gordon Martin²³,Beran Gregory J. O.¹

Affiliation:

1. Department of Chemistry, University of California, Riverside, California 92521, United States

2. Department of Chemistry, University of California, Berkeley, California 94720, United States

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

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5002329

Reference86 articles.

1. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

2. Can (semi)local density functional theory account for the London dispersion forces?

3. Van der Waals Density Functional for General Geometries

4. Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

5. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

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