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

  title={Semiempirical GGA-type density functional constructed with a long-range dispersion correction},
  author={Stefan Grimme},
  journal={Journal of computational chemistry},
  volume={27 15},
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 C(6) x 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… CONTINUE READING
Highly Influential
This paper has highly influenced 43 other papers. REVIEW HIGHLY INFLUENTIAL CITATIONS
1,046 Citations
6 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 1,046 extracted citations


Publications referenced by this paper.
Showing 1-6 of 6 references

Angew Chem 2006 , 118 , 4571

  • S. Grimme
  • Angew Chem Int Ed
  • 2006

Angew Chem 2006 , 118 , 641

  • E.-U. Würthwein, M. P. Waller, A. Robertazzi, J. A. Platts, P. A. Williams
  • J Comput Chem
  • 2006

A Chemist’s Guide to Density Functional Theory; Wiley-VCH

  • W. Koch, M. C. Holthausen
  • New York,
  • 2001
1 Excerpt

Theoretical Thermochemistry; Cioslowsky

  • N. Fröhlich, G. Frenking
  • J., Ed.; Kluwer: New York,
  • 2001

The basis sets are available from the TURBOMOLE homepage via the FTP Server Button ( in the subdirectories basen , jbasen , and cbasen )

  • A. Schäfer, C. Huber, R. Ahlrichs
  • J Chem Phys
  • 1994

Density-Functional Theory of Atoms and Molecules

  • R. G. Parr, W. Yang
  • 1989

Similar Papers

Loading similar papers…