Subsystem-DFT potential-energy curves for weakly interacting systems-Reference-Cited by-同舟云学术

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Subsystem-DFT potential-energy curves for weakly interacting systems

Published:2015 Issue:22 Volume:17 Page:14323-14341
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Schlüns Danny¹²³⁴,Klahr Kevin¹²³⁴,Mück-Lichtenfeld Christian¹²³⁴,Visscher Lucas⁵⁶⁷⁸,Neugebauer Johannes¹²³⁴

Affiliation:

1. Theoretische Organische Chemie

2. Organisch-Chemisches Institut and Center for Multiscale Theory and Computation

3. 48149 Münster

4. Germany

5. Amsterdam Center for Multiscale Modeling

6. Vrije Universiteit Amsterdam

7. 1081 HV Amsterdam

8. The Netherlands

Abstract

Subsystem DFT for weakly interacting systems: good at reference geometries, but not necessarily good for potential-energy curves.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04936E

Reference77 articles.

1. Dispersion interactions in density-functional theory

2. Density functional theory with London dispersion corrections

3. Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

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

5. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

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