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A new fragment-based approach for calculating electronic excitation energies of large systems
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10.1063/1.3675915
/content/aip/journal/jcp/136/2/10.1063/1.3675915
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3675915

Figures

Image of FIG. 1.
FIG. 1.

The partition of the whole system into blocks and various clusters.

Image of FIG. 2.
FIG. 2.

The illustration of linear hydrogen chains.

Image of FIG. 3.
FIG. 3.

The comparison of triplet excited states between REM-FCI and FCI/SAC-CI.

Image of FIG. 4.
FIG. 4.

The fragmentation of fragment-monomers and fragment-dimers.

Image of FIG. 5.
FIG. 5.

Vertical excitation energies for 11 B u state of polyene systems calculated by REM-CIS and CIS. a denotes the system is divided by every three double bonds and b denotes the system is divided by every four double bonds.

Tables

Generic image for table
Table I.

Calculated excitation energies (in a.u.) between ground state (S0) and lowest triplet(T1)/singlet(S1) state and difference Δ (in mhartree) between the results of REM-FCI using H2 blocks and FCI/SAC-CI.

Generic image for table
Table II.

The projections of various states into several important block product states.

Generic image for table
Table III.

Calculated excitation energies (in a.u.) between ground state (S0) and T1/S1 excited state and difference Δ (in mhartree) between the results of REM-FCI using H4 blocks and FCI/SAC-CI.

Generic image for table
Table IV.

Calculated excitation energies (in a.u.) between ground state (S0) and T1/S1 excited state at REM-SAC level and REM-CIS level.

Generic image for table
Table V.

The approximate wall clock timing for REM-CISa and CISb in the polyene systems.

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/content/aip/journal/jcp/136/2/10.1063/1.3675915
2012-01-13
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new fragment-based approach for calculating electronic excitation energies of large systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3675915
10.1063/1.3675915
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