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Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
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10.1063/1.2180775
/content/aip/journal/jcp/124/11/10.1063/1.2180775
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2180775
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Tables

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Table I.

CASSCF calculations on the equilibrium geometries and vibrational frequencies of the ground state of ozone with the cc-pVDZ basis. The numbers in parentheses show the relative errors (%) from the experimental values. The units are Å for the bond length , ° for the bond angle , and for vibrational frequencies.

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Table II.

Equilibrium geometries and vibrational frequencies of the ground state of ozone with the cc-pVDZ basis. In the correlated calculations, all electrons are correlated. The numbers in parentheses show the relative errors (%) from the experimental values. The units are Å for the bond length , ° for the bond angle , and for vibrational frequencies.

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Table III.

Equilibrium geometries and vibrational frequencies of the ground state of ozone with the cc-pVTZ basis. In the correlated calculations, all electrons are correlated. The numbers in parentheses show the relative errors (%) from the experimental values. The units are Å for the bond length , ° for the bond angle , and for vibrational frequencies.

Generic image for table
Table IV.

Recently calculated properties of ozone. The numbers in parentheses show the relative errors (%) from the experimental values. The units are Å for the bond length , ° for the bond angle , and for vibrational frequencies.

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/content/aip/journal/jcp/124/11/10.1063/1.2180775
2006-03-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2180775
10.1063/1.2180775
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