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Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory
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10.1063/1.2772853
/content/aip/journal/jcp/127/14/10.1063/1.2772853
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2772853

Figures

Image of FIG. 1.
FIG. 1.

Convention for the tensor components of the polarizability. In both cases the component comes out the plane of the page.

Image of FIG. 2.
FIG. 2.

Numbering scheme for carbon atoms in (a) anthracene, (b) tetracene, (c) pentacene, and (d) hexacene. The presence of double bonds indicates only that all carbons are hybridized.

Tables

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Table I.

Static dipole polarizabilities of benzene calculated with CCSD and a variety of basis sets. Energies and polarizabilities are given in atomic units.

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Table II.

Timing data for parallel CCSD-LR calculations. All calculations were performed using the Sadlej TZ basis set in symmetry. The CCSD-LR timing refers to the axis and were taken from iteration 5 for all cases. Timings are in seconds.

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Table III.

Benzene dipole polarizabilities calculated with CCSD and CC3 and the three small basis sets basis set using ACES (Ref. 23). Energies and polarizabilities are given in atomic units.

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Table IV.

Geometry data for anthracene, tetracene, pentacene, and hexacene. All calculations were performed using the cc-pVTZ basis set. For MP2 only, the core orbitals were frozen. Experimental geometries are from Ref. 37 for anthracene (electron diffraction) and Ref. 38 for tetracene and pentacene (x-ray crystallography). All bond lengths are given in angstroms. See Fig 2 for the numbering scheme.

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Table V.

Benzene dipole polarizabilities calculated with the aug-cc-pVTZ basis set and various methods. Polarizabilities and frequencies are given in atomic units.

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Table VI.

Dipole polarizabilities of naphthalene for various levels of theory. Polarizabilities and frequencies are given in atomic units.

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Table VII.

Dipole polarizabilities of anthracene for various levels of theory. Polarizabilities and frequencies are given in atomic units.

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Table VIII.

Static and dynamic polarizabilities of pentacene at different levels of theory using the Sadlej TZ basis set. The component of the dynamic polarizability (in parentheses) is erroneous for the both PBE and PBE0 since the frequency is greater than the first pole of the response function in the corresponding symmetry. Polarizabilities and frequencies are given in atomic units.

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Table IX.

Static dipole polarizabilities of linear oligoacenes for . The first set of data are the polarizability tensor components and the second are the values per ring, , indicating the level of saturation with increasing . Polarizabilities are given in atomic units.

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Table X.

Frequency-dependent dipole polarizabilities of benzene and the lowest excited state of any symmetry (denoted by ) at the respective levels of theory using the Sadlej basis set. The CCSD is the EOM-CCSD/POL1 value was taken from Ref. 48. Polarizabilities and frequencies are given in atomic units.

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Table XI.

Frequency-dependent dipole polarizabilities of pyrene and the lowest excited state of any symmetry (denoted by ) for the four DFT methods. Polarizabilities and frequencies are given in atomic units.

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/content/aip/journal/jcp/127/14/10.1063/1.2772853
2007-10-11
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2772853
10.1063/1.2772853
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