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A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
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10.1063/1.3073302
/content/aip/journal/jcp/130/5/10.1063/1.3073302
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/5/10.1063/1.3073302

Figures

Image of FIG. 1.
FIG. 1.

Errors in atomization energies as a function of the range-separation parameter, .

Image of FIG. 2.
FIG. 2.

Errors in barrier heights as a function of the range-separation parameter, .

Image of FIG. 3.
FIG. 3.

Errors in electron affinities as a function of the range-separation parameter, .

Image of FIG. 4.
FIG. 4.

Errors in ionization energies as a function of the range-separation parameter, .

Image of FIG. 5.
FIG. 5.

Errors in TD-DFT vertical excitation energies as a function of the range-separation parameter, .

Image of FIG. 6.
FIG. 6.

Lowest intermolecular CT excitation energy, , as a function of the monomer separation , for the heterodimer with (a) and (b) . To emphasize the distance dependence, excitation energies at each value of are shifted to a common origin at . The SAC–CI values are taken from Ref. 16.

Tables

Generic image for table
Table I.

Mean absolute error (MAE) and RMSE in various properties, computed using the functional with the optimal parameter set (, ) determined in this work.

Generic image for table
Table II.

Vertical excitation energies (in eV) for a set of localized (L) and CT excitations. Results for are given both for our recommended parameter set (, ) and for an alternative set of parameters (, ) that performs better for barrier heights. Results for the functional (, ) are also shown. The notation for the polypeptide excited states is the same as that used in Ref. 25.

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/content/aip/journal/jcp/130/5/10.1063/1.3073302
2009-02-05
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/5/10.1063/1.3073302
10.1063/1.3073302
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