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Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
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10.1063/1.4803662
/content/aip/journal/jcp/138/18/10.1063/1.4803662
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803662

Figures

Image of FIG. 1.
FIG. 1.

Errors in reaction energies of the hydrogen transfer reactions for the OMP2, MP2, and CCSD methods with respect to CCSD(T).

Tables

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Table I.

Computed total energies (in hartrees), geometries (bond distances in angstroms), and harmonic vibrational frequencies (in cm) for the -HOOH ( ) and -HOOH ( ) molecules using the cc-pCVQZ basis set.

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Table II.

Computed total energies (in hartrees), geometries (bond distances in angstroms), and harmonic vibrational frequencies (in cm) for the LiO ( ), ( ), and NO ( ) molecules using the cc-pCVQZ basis set.

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Table III.

Reaction energies (in kcal mol) of the hydrogen transfer reactions from OMP2, MP2, CCSD, and CCSD(T) at CBS limit, |Δ|, |Δ|, and MAE values with respect to CCSD(T).

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/content/aip/journal/jcp/138/18/10.1063/1.4803662
2013-05-09
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803662
10.1063/1.4803662
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