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The performance and relationship among range-separated schemes for density functional theory
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10.1063/1.3624889
/content/aip/journal/jcp/135/7/10.1063/1.3624889
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/7/10.1063/1.3624889

Figures

Image of FIG. 1.
FIG. 1.

Structures of small molecules considered in this study.

Image of FIG. 2.
FIG. 2.

Structures of aromatic complexes with tetracyanoethylene considered in this study.

Image of FIG. 3.
FIG. 3.

Structures of substituted anthracene complexes with tetracyanoethylene considered in this study.

Image of FIG. 4.
FIG. 4.

Structures of substituted coumarins and stilbenes considered in this study.

Image of FIG. 5.
FIG. 5.

CT excitation energy errors (TDDFT values minus reference) versus Λ using CA-B3LYP (circle), CA-PBE (square), LC-PBE (diamond), and CA0-PBE (×). Values in blue, black, and red are from Tables , , and IV respectively.

Image of FIG. 6.
FIG. 6.

Mean absolute errors (red, dashed curves) and mean signed errors (black, solid curves) for CA-B3LYP CT excitation energy as a function of μ for substituted benzene and naphthalene (circle), anthracene (diamond) complexes with tetracyanoethylene, substituted coumarins (square), and stilbenes (triangle) with: (a) α = 0.10, (b) α = 0.20, (c) α = 0.25, and (d)α = 0.30.

Tables

Generic image for table
Table I.

Functionals and coefficients use for exchange-energy expressions.

Generic image for table
Table II.

Calculated cc-pVDZ excitation energies (in eV) for different functionals. The Λ diagnostic values are in parentheses.

Generic image for table
Table III.

Calculated cc-pVTZa excitation energies (in eV) and oscillator strengths (in parentheses) for donor-acceptor complexes of tetracyanoethylene compared with experiment. The Λ diagnostic values are in brackets.

Generic image for table
Table III.

Calculated cc-pVDZ excitation energies (in eV) and oscillator strengths (in parentheses) for donor-acceptor complexes of tetracyanoethylene compared with experiment. The Λ diagnostic and MCI values are in brackets and braces, respectively.

Generic image for table
Table III.

Calculated cc-pVDZ excitation energies (in eV) and oscillator strengths (in parentheses) for donor-acceptor complexes of substituted anthracene and tetracyanoethylene compared with experiment. The Λ diagnostic and MCI values are in brackets and braces, respectively.

Generic image for table
Table IV.

Calculated 6-311G(d,p) excitation energies (in eV) and oscillator strengths (in parentheses) for coumarins (C) and substituted stilbenes (DCS, 4-(dimethylamino)-4′-cyanostilbene; DANS, 4-(dimethylamino)-4′-nitrostilbene) compared with experiment. The Λ diagnostic and MCI values are in brackets and braces, respectively.

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/content/aip/journal/jcp/135/7/10.1063/1.3624889
2011-08-18
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The performance and relationship among range-separated schemes for density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/7/10.1063/1.3624889
10.1063/1.3624889
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