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Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections
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10.1063/1.3552072
/content/aip/journal/jcp/134/5/10.1063/1.3552072
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/5/10.1063/1.3552072
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Tables

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Table I.

Hyperpolarizabilities of the ozone molecule (in atomic units) calculated analytically at the HF and CCSD levels using the aug-cc-pVTZ, d-aug-cc-pVTZ, and t-aug-cc-pVTZ basis sets. All calculations were performed at the experimental geometry (R = 1.272 Å and θ = 116.8º).

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Table II.

(Hyper)polarizabilities of the ozone molecule (in atomic units) calculated at the CCSD level through coupled cluster response theories and at the CCSD and CCSD(T) levels through the finite-field scheme. All calculations were performed at the experimental geometry (R = 1.272 Å and θ = 116.8º) with the d-aug-cc-pVTZ basis set.

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Table III.

Electronic contributions to the (hyper)polarizabilities of the ozone molecule (in atomic units). The CCSD values were obtained analytically at the optimized and experimental geometries, while the CCSD(T) values were estimated at the experimental geometry through scale procedure.

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Table IV.

Vibrational corrections to the polarizability of the ozone molecule (in atomic unit) calculated at the CCSD level with the d-aug-cc-pVTZ basis set at the optimized geometry.

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Table V.

Vibrational corrections to the first hyperpolarizability of the ozone molecule (in atomic unit) calculated at the CCSD level with the d-aug-cc-pVTZ basis set at the optimized geometry.

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Table VI.

Pure vibrational correction to the second hyperpolarizability of the ozone molecule (in atomic unit) calculated at the CCSD level with the d-aug-cc-pVTZ basis set at the optimized geometry.

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/content/aip/journal/jcp/134/5/10.1063/1.3552072
2011-02-07
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/5/10.1063/1.3552072
10.1063/1.3552072
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