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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Grimme, Stefan·2006·Journal of Computational Chemistry

DOI 10.1002/jcc.20495

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Abstract

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997 and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6. A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common density functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on standard thermochemical benchmark sets, for 40 noncovalently bound complexes, including large stacked aromatic molecules and group II element clusters, and for the computation of molecular geometries. Further cross‐validation tests were performed for organometallic reactions and other difficult problems for standard functionals. In summary, it is found that B97‐D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97/2 set of heat of formations, a mean absolute deviation of only 3.8 kcal mol−1. The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the average CCSD(T) accuracy. The basic strategy in the development to restrict the density functional description to shorter electron correlation lengths scales and to describe situations with medium to large interatomic distances by damped C6 · R−6 terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97‐D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chemical method for large systems where dispersion forces are of general importance. © 2006 Wiley Periodicals, Inc. J Comput Chem 2006

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Authors: Grimme, S.
Venue: Journal of Computational Chemistry
Publisher: Wiley
Published: 2006-09-05
Volume: 27
Issue: 15
Pages: 1787-1799
ISSN: 0192-8651 (ISSN-L)
1096-987X
DOI: 10.1002/jcc.20495
OpenAlex: W2044591029
Cited by: 31,038
References: 4
FWCI: 75.39
Type: journal article
Language: en
Open access: closed

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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

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Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Self-check

Citations

Cites

Cited by

Metadata

Record

About these checks

Data sources