Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit-Reference-Cited by-同舟云学术

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Published:2023-12-04 Issue:24 Volume:19 Page:9211-9227
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Villard Justin¹^ORCID,Bircher Martin P.²,Rothlisberger Ursula¹^ORCID

Affiliation:

1. Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2. Computational and Soft Matter Physics, Universität Wien, A-1090 Wien, Austria

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

NCCR MUST

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00952

Reference94 articles.

1. Molecular Electronic-Structure Theory

2. How Large is the Elephant in the Density Functional Theory Room?

3. Inhomogeneous Electron Gas

4. Self-Consistent Equations Including Exchange and Correlation Effects

5. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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