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Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction
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10.1063/1.2744014
/content/aip/journal/jcp/127/1/10.1063/1.2744014
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/1/10.1063/1.2744014
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Tables

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Table I.

Electron-correlation contribution to the diagonal Born-Oppenheimer correction (, in ) as obtained at first- and second-order perturbation theories, (MP1 and MP2) in comparison with the corresponding CCSD results. Calculations have been performed using the aug-cc-pCVQZ basis at the CCSD(T)∕cc-pVQZ geometries taken from Ref. 4.

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Table II.

DBOC contributions to the atomization energy of trans-butadiene as calculated at HF-SCF, MP1, MP2, and CCSD level using the aug-cc-pCVTZ basis. Calculations for have been performed at the CCSD(T)∕cc-pVQZ geometry reported in Ref. 51.

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Table III.

DBOC contributions to the atomization energy of benzene , naphthalene , anthracene , and tetracene as calculated at HF-SCF, MP1, and MP2 levels using the cc-pCVTZ basis. Calculations have been performed at geometries optimized at the frozen-core MP2∕cc-pVTZ level.

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/content/aip/journal/jcp/127/1/10.1063/1.2744014
2007-07-02
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/1/10.1063/1.2744014
10.1063/1.2744014
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