Binding energies of van der Waals complexes at non-equilibrium geometries

Alya A. Arabi

doi:10.1016/j.chemphys.2019.110545

Binding energies of van der Waals complexes at non-equilibrium geometries

Alya A. Arabi

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

In density functional theory (DFT), many methods have been developed to accurately capture the dispersion interactions in weakly-bound systems. The focus, however, has been mainly on complexes at equilibrium geometries. The purpose of this study is to assess the performance of the functional PW86 + PBE + XDM on van der Waals (vdW) complexes at non-equilibrium geometries. The well balanced S66x8 database published by Hobza's group is used. This database includes 66 complexes at eight different separations ranging from 10% compression to 200% stretching with respect to the equilibrium geometries. The overall root mean square percent error (RMSPE) on this database using aug-cc-pVTZ is 14.58%.

Original language	English
Article number	110545
Journal	Chemical Physics
Volume	529
DOIs	https://doi.org/10.1016/j.chemphys.2019.110545
Publication status	Published - Jan 15 2020
Externally published	Yes

Keywords

DFT
Dispersion
Non-equilibrium geometry
PW86 + PBE + XDM
S66x8
vdW complexes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.chemphys.2019.110545

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title = "Binding energies of van der Waals complexes at non-equilibrium geometries",

abstract = "In density functional theory (DFT), many methods have been developed to accurately capture the dispersion interactions in weakly-bound systems. The focus, however, has been mainly on complexes at equilibrium geometries. The purpose of this study is to assess the performance of the functional PW86 + PBE + XDM on van der Waals (vdW) complexes at non-equilibrium geometries. The well balanced S66x8 database published by Hobza's group is used. This database includes 66 complexes at eight different separations ranging from 10% compression to 200% stretching with respect to the equilibrium geometries. The overall root mean square percent error (RMSPE) on this database using aug-cc-pVTZ is 14.58%.",

keywords = "DFT, Dispersion, Non-equilibrium geometry, PW86 + PBE + XDM, S66x8, vdW complexes",

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doi = "10.1016/j.chemphys.2019.110545",

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AU - Arabi, Alya A.

PY - 2020/1/15

Y1 - 2020/1/15

N2 - In density functional theory (DFT), many methods have been developed to accurately capture the dispersion interactions in weakly-bound systems. The focus, however, has been mainly on complexes at equilibrium geometries. The purpose of this study is to assess the performance of the functional PW86 + PBE + XDM on van der Waals (vdW) complexes at non-equilibrium geometries. The well balanced S66x8 database published by Hobza's group is used. This database includes 66 complexes at eight different separations ranging from 10% compression to 200% stretching with respect to the equilibrium geometries. The overall root mean square percent error (RMSPE) on this database using aug-cc-pVTZ is 14.58%.

AB - In density functional theory (DFT), many methods have been developed to accurately capture the dispersion interactions in weakly-bound systems. The focus, however, has been mainly on complexes at equilibrium geometries. The purpose of this study is to assess the performance of the functional PW86 + PBE + XDM on van der Waals (vdW) complexes at non-equilibrium geometries. The well balanced S66x8 database published by Hobza's group is used. This database includes 66 complexes at eight different separations ranging from 10% compression to 200% stretching with respect to the equilibrium geometries. The overall root mean square percent error (RMSPE) on this database using aug-cc-pVTZ is 14.58%.

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KW - Dispersion

KW - Non-equilibrium geometry

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KW - S66x8

KW - vdW complexes

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Binding energies of van der Waals complexes at non-equilibrium geometries

Abstract

Keywords

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