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Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis
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10.1063/1.2388266
/content/aip/journal/jcp/125/23/10.1063/1.2388266
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/23/10.1063/1.2388266

Figures

Image of FIG. 1.
FIG. 1.

Scaling of the computations with respect to size of the system. Computation time for linear polyene chain with double-zeta basis, P4 processor. (a) Total time including ground state SCF, (b) linear response step, three components of , and (c) quadratic response step, one component of (see text for details).

Image of FIG. 2.
FIG. 2.

Atom labeling for molecules 1–4.

Image of FIG. 3.
FIG. 3.

Isosurfaces of the static second-order perturbed charge density and the static density of Eq. (9) calculated at the revPBE/TZP level. Gray: negative isosurface and dark: positive isosurface.

Image of FIG. 4.
FIG. 4.

Isosurfaces of the dynamic second-order charge density and the SHG density of Eq. (9) calculated at the revPBE/TZP level for .

Image of FIG. 5.
FIG. 5.

Contour plot of some important -NLMOs for molecule 1. Contour values: . Orbitals plotted in a plane above the molecular plane. Molecular orientation as in Fig. 2. NLMOs 3, 30, and 31 are occupied. NLMO 8 is equivalent to No. 3 but centered on the opposite side of the ring.

Tables

Generic image for table
Table I.

Average of static and second harmonic generation (SHG) calculated with different basis sets and functionals (unit: ). The average of is defined as , where .

Generic image for table
Table II.

Comparison of static populations and moments calculated at the revPBE/TZP level for molecule 1 (unit: ).

Generic image for table
Table III.

Static second-order perturbed Mulliken charges (“ charges”) (unit: a.u.) and populations (unit: ) calculated at the LB94/TZP level.

Generic image for table
Table IV.

Selected Lewis (L) and non-Lewis (NL) SHG contributions according to NLMO and NBO analyses, along with the NBO occupancy, for molecule 1 (in , LB94/TZP). NLMOs 1–36 are occupied.

Generic image for table
Table V.

Selected Lewis (L) and non-Lewis (NL) SHG contributions according to NLMO and NBO analyses, along with the NBO occupancy, for molecule 2 (in , LB94/TZP). NLMOs 1–44 are occupied.

Generic image for table
Table VI.

Selected Lewis (L) and non-Lewis (NL) SHG contributions according to NLMO and NBO analyses, along with the NBO occupancy, for molecule 3 (in , LB94/TZP). NLMOs 1–52 are occupied.

Generic image for table
Table VII.

Selected Lewis (L) and non-Lewis (NL) SHG contributions according to NLMO and NBO analyses, along with the NBO occupancy, for molecule 4 (in , LB94/TZP). NLMOs 1–58 are occupied.

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/content/aip/journal/jcp/125/23/10.1063/1.2388266
2006-12-15
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/23/10.1063/1.2388266
10.1063/1.2388266
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