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Nonlocal van der Waals density functional: The simpler the better
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10.1063/1.3521275
/content/aip/journal/jcp/133/24/10.1063/1.3521275
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/24/10.1063/1.3521275

Figures

Image of FIG. 1.
FIG. 1.

Interaction energy curves for (a) the argon dimer and (b) the krypton dimer. Reference curves are from Ref. 31. VV10 and vdW-DF2 results were obtained self-consistently with the aug-cc-pVQZ basis set.

Image of FIG. 2.
FIG. 2.

Interaction energy curves for (a) the methane dimer and (b) the benzene–methane complex. R is the distance between the centers of mass of the monomers. Reference values are from Ref. 32. VV10 and vdW-DF2 results were obtained self-consistently with the aug-cc-pVTZ basis set.

Image of FIG. 3.
FIG. 3.

Interaction energy curves for (a) the T-shaped and (b) the stacked sandwich-shaped benzene dimers. R is the distance between the centers of mass of the monomers. Reference values are from Ref. 32. VV10 and vdW-DF2 results were obtained self-consistently with the aug-cc-pVTZ basis set.

Tables

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Table I.

Binding energies (in kcal/mol) for the S22 test set. All calculations were performed self-consistently with the aug-cc-pVTZ basis set and counterpoise corrected. Molecular structures are from Ref. 25 and reference binding energies are from Ref. 29 for all systems except adenine–thymine complexes, for which the numbers from Ref. 30 were used.

Generic image for table
Table II.

Summary of deviations from the reference values of the binding energies reported in Table I. ME and MAE are in kcal/mol, MAPE is in percents.

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Table III.

Total energies of atoms in Hartree atomic units. The exact values are from Refs. 34 and 35.

Generic image for table
Table IV.

Atomization energies for the AE6 set of Ref. 36 computed with the aug-cc-pVTZ basis set. All values are in kcal/mol.

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Table V.

Equilibrium bond lengths computed using the aug-cc-pVTZ basis set. All values are in Å. Experimental data are from Ref. 37.

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Table VI.

Errors of LC-VV10 for several test sets. LC-VV10 is defined by Eq. (A1) with ω = 0.45, C = 0.0089, and b = 6.3.

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/content/aip/journal/jcp/133/24/10.1063/1.3521275
2010-12-22
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonlocal van der Waals density functional: The simpler the better
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/24/10.1063/1.3521275
10.1063/1.3521275
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