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Assessment of range-separated time-dependent density-functional theory for calculating C 6 dispersion coefficients
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10.1063/1.4804981
/content/aip/journal/jcp/138/19/10.1063/1.4804981
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804981

Figures

Image of FIG. 1.
FIG. 1.

Dynamic dipole polarizability as a function of the imaginary frequency for the Ne atom obtained by bare LDA, RSHLDA, and HF (left plot) and TDLDA, TDRSHLDA, and TDHF (right plot), with an uncontracted d-aug-cc-pCV5Z basis set. The accurate reference is taken from Ref. .

Tables

Generic image for table
Table I.

Static dipole polarizability (in a.u.) for rare-gas and alkaline-earth-metal atoms obtained by bare LDA, RSHLDA, and HF, and TDLDA, TDRSHLDA, and TDHF, with uncontracted d-aug-cc-pCV5Z basis sets.

Generic image for table
Table II.

coefficients (in a.u.) for homodimers of rare-gas and alkaline-earth-metal atoms obtained by bare LDA, RSHLDA, and HF, and TDLDA, TDRSHLDA, and TDHF, with uncontracted d-aug-cc-pCV5Z basis sets.

Generic image for table
Table III.

Isotropic coefficients (in a.u.) for homodimers of a subset of 27 organic and inorganic molecules extracted from the database compiled by Tkatchenko and Scheffler obtained by bare LDA, RSHLDA, and HF, and TDLDA, TDRSHLDA, and TDHF, with d-aug-cc-VTZ basis sets. The geometry was optimized at the B3LYP/aug-cc-pVDZ level. Mean percentage errors (M%E) and mean absolute percentage errors (MA%E) over all molecules with respect to the reference values are given.

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/content/aip/journal/jcp/138/19/10.1063/1.4804981
2013-05-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804981
10.1063/1.4804981
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