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CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine
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10.1063/1.2761869
/content/aip/journal/jcp/127/14/10.1063/1.2761869
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2761869

Figures

Image of FIG. 1.
FIG. 1.

Chemical formula of porphine.

Image of FIG. 2.
FIG. 2.

LUMO region (shaded centers) of retinal Schiff’s base in the RBP of rhodopsin.

Image of FIG. 3.
FIG. 3.

Model of the retinal binding pocket (RBP) in rhodopsin.

Tables

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Table I.

Calculated electron excitation energies and intensities of porphine. [Optimized geometry of porphine at the level is used in all calculations. Data are represented in the format , where is the transition energy in eV, is the corresponding wavelength in nm, and , is a qualitative intensity, i.e., , , , , by molecular symmetry, and in Expt. spectra.]

Generic image for table
Table II.

Mean absolute errors of calculated transition energies of porphine. ( is the absolute mean error in eV and is the computing time for porphine calculation in seconds. Computing times are obtained in a PIII processor at of CPU frequency, except STEOM/CC reported calculations.)

Generic image for table
Table III.

Lowest energy CIS transitions of complete retinal binding pocket (RBP).

Generic image for table
Table IV.

Relevant theoretical and unambiguous Franck-Condon maxima in vapor phase for testing cases (in eV).

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/content/aip/journal/jcp/127/14/10.1063/1.2761869
2007-10-09
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2761869
10.1063/1.2761869
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