DOI: 10.1063/1.2190220. A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

10.1063/1.2190220

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have previously demonstrated that the dipole moment of the exchange hole can be used to derive intermolecular C6 dispersion coefficients [J. Chem. Phys. 122, 154104 (2005)]. This was subsequently the basis for a novel post-Hartree-Fock model of intermolecular interactions [J. Chem. Phys. 123, 024101 (2005)]. In the present work, the model is extended to include higher-order dispersion coefficients C8 and C10. The extended model performs very well for prediction of intermonomer separations and binding energies of 45 van der Waals complexes. In particular, it performs twice as well as basis-set extrapolated MP2 theory for dispersion-bound complexes, with minimal computational cost.

Bibliography

Johnson, E. R., & Becke, A. D. (2006). A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections. The Journal of Chemical Physics, 124(17).

Authors 2

Erin R. Johnson (first)
Axel D. Becke (additional)

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Dates

Type	When
Created	19 years, 3 months ago (May 3, 2006, 6:37 p.m.)
Deposited	2 years ago (Aug. 2, 2023, 3:46 a.m.)
Indexed	15 hours, 1 minute ago (Aug. 28, 2025, 8:15 a.m.)
Issued	19 years, 3 months ago (May 5, 2006)
Published	19 years, 3 months ago (May 5, 2006)
Published Online	19 years, 3 months ago (May 5, 2006)
Published Print	19 years, 3 months ago (May 7, 2006)

Funders 0

None

BibTeX

@article{Johnson_2006, title={A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2190220}, DOI={10.1063/1.2190220}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Johnson, Erin R. and Becke, Axel D.}, year={2006}, month=may }

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  "published": {
    "date-parts": [
      [
        2006,
        5,
        5
      ]
    ]
  },
  "article-number": "174104"
}