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Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis
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10.1063/1.2749505
/content/aip/journal/jcp/127/7/10.1063/1.2749505
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2749505

Figures

Image of FIG. 1.
FIG. 1.

Some of the molecules investigated in this work.

Image of FIG. 2.
FIG. 2.

Scaling of the computational time with respect to size of the system for linear response steps calculated by Hartree-Fock (HF), LDA, full PBE0, and the PBE0/LDA0 model, for molecules . Computed with TZP basis, P4 processor. See text for details.

Image of FIG. 3.
FIG. 3.

Evolution of the isotropic static polarizability per unit cell, on molecules as a function of the number, , of units for different methods. Calculated with TZP basis.

Image of FIG. 4.
FIG. 4.

Evolution of the average static first hyperpolarizability per unit cell, on molecules as a function of the number, , of units for different methods. Calculated with DZ basis.

Image of FIG. 5.
FIG. 5.

Left: isosurfaces of the THG density for molecules 1 and 2 at (isosurface values: ). Right: atom labeling for the molecules.

Image of FIG. 6.
FIG. 6.

Contour-line plots of the -NLMOs of nitroaniline (1) that yield major contributions to the THG. Contour values in a.u.: . Orbitals plotted in a plane above the molecular plane. NLMOs 39 and 287 of molecule 2 are very similar.

Tables

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Table I.

Static for and benzene calculated with different basis sets (unit: a.u.).

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Table II.

Average static and dynamic second hyperpolarizability (THG) of in a.u. Comparison with literature data and experiment.

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Table III.

Average static and dynamic second hyperpolarizability (EFISH) of benzene, in Comparison with literature data and experiment.

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Table IV.

Average third-harmonic generation (THG) or electric-field induced second-harmonic generation (EFISH) for a set of small molecules calculated with different methods at (unit: a.u.).

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Table V.

Average of second-harmonic generation (SHG) of molecules 18 calculated with different basis sets and functionals at (unit: ).

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Table VI.

Average of third-harmonic generation (THG) of molecules 18 calculated with different basis sets and functionals at (unit: ).

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Table VII.

Selected Lewis (L) and non-Lewis (NL) THG contributions from the NLMO analysis for molecule 1 (in , , TZP/PBE0/LDA0 model) . NLMO 1–36 are occupied.

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Table VIII.

NBO contributions to the THG and NBO occupancy, for molecule 1 (in , PBE0/LDA0 model with TZP basis set). .

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Table IX.

Selected Lewis (L) and non-Lewis (NL) THG contributions from the NLMO analysis for molecule 2 (in , , TZP/PBE0/LDA0 model) . NLMO 1–44 are occupied.

Generic image for table
Table X.

NBO contributions to the THG and NBO occupancy, for molecule 2 (in , PBE0/LDA0 model with TZP basis set) .

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/content/aip/journal/jcp/127/7/10.1063/1.2749505
2007-08-17
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2749505
10.1063/1.2749505
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