1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Can short-range hybrids describe long-range-dependent properties?
Rent:
Rent this article for
USD
10.1063/1.3185673
/content/aip/journal/jcp/131/4/10.1063/1.3185673
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3185673

Figures

Image of FIG. 1.
FIG. 1.

Rescaled reduced gradient as a function of .

Image of FIG. 2.
FIG. 2.

Dissociation of several homonuclear diatomic cations with HF theory and with several functionals based on the PBE GGA. The experimental equilibrium bond length and dissociation energy is marked by the symbol “.” Top panel: (experiment: Ref. 56). Middle panel: (experiment: Ref. 57). Bottom panel: (experiment: Ref. 58).

Image of FIG. 3.
FIG. 3.

Longitudinal polarizability per fragment with HF and several functional based on the PBE GGA, plotted against one over the number of fragments.

Image of FIG. 4.
FIG. 4.

The one-dimensional periodic chain of water molecules. Optimized parameters are listed in Table III.

Image of FIG. 5.
FIG. 5.

Longitudinal polarizability per fragment with HF and several functional based on the PBE GGA, plotted against one over the number of fragments. This extends Fig. 3 by adding the result for the PBE-HH global hybrid.

Tables

Generic image for table
Table I.

Rydberg excitations (eV) in some small molecules.

Generic image for table
Table II.

Errors in Raman activities for 29 vibrational modes in , , , , , , and , given in .

Generic image for table
Table III.

Optimized geometry (angstrom and degrees) of the one-dimensional water chain calculated with the basis set and different functionals. See Fig. 4 for the definition of the geometry parameters.

Generic image for table
Table IV.

Characteristics of IR and Raman vibrational spectra of a one-dimensional water chain (Fig. 4) calculated with the basis set and different functionals.

Generic image for table
Table V.

Delocalization errors in , , and for PBE, HSE, PBEh, PBE-HH, and . We report the energy difference evaluated at 10 Å, in kcal/mol.

Generic image for table
Table VI.

Mean and mean absolute errors in the BH6 set of reaction barrier heights (kcal/mol) and Rydberg excitation energies of , CO, and (eV) from PBE, HSE, PBEh, PBE-HH, and .

Loading

Article metrics loading...

/content/aip/journal/jcp/131/4/10.1063/1.3185673
2009-07-23
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Can short-range hybrids describe long-range-dependent properties?
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3185673
10.1063/1.3185673
SEARCH_EXPAND_ITEM