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.
Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
Rent:
Rent this article for
USD
10.1063/1.4790626
/content/aip/journal/jcp/138/7/10.1063/1.4790626
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790626

Figures

Image of FIG. 1.
FIG. 1.

(a) Diagonal diagrammatic expressions corresponding to terms I and II in Eq. (9) , (b) diagonal diagrammatic expressions corresponding to terms IV and V in Eq. (12) ; diagrams on the left of the arrows correspond to second-order energy terms, where the scissors indicate which line is cut to obtain the diagrams on the right of the arrows.

Image of FIG. 2.
FIG. 2.

(a) Diagonal diagrammatic expressions corresponding to term III in Eq. (10) , (b) diagonal diagrammatic expressions corresponding to term VI in Eq. (13) ; the unconventional bracket indicates that the line indexes are the same; diagrams on the left of the arrows correspond to third-order energy terms, where the scissors show which line is cut to obtain the diagrams on the right of the arrows.

Image of FIG. 3.
FIG. 3.

Energy derivative as a function of the occupation number of the partially occupied HOMO corresponding to the HOMO IP of . Data points were recorded in intervals of 0.1 electrons.

Image of FIG. 4.
FIG. 4.

Energy derivative as a function of the occupation number of the partially occupied HOMO corresponding to the HOMO-LUMO excitation in . Data points were recorded in intervals of 0.1 electrons.

Tables

Generic image for table
Table I.

Ionization potentials in eV; a completely uncontracted cc-pvtz basis set is used, geometries are calculated with MBPT(2)/cc-pvtz.

Generic image for table
Table II.

Vertical excitation energies in eV; the cc-pvtz plus Dunning-Hay double Rydberg 45 basis set is used, geometries are calculated with MBPT(2)/cc-pvtz.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/7/10.1063/1.4790626
2013-02-15
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790626
10.1063/1.4790626
SEARCH_EXPAND_ITEM