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Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
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10.1063/1.4796523
/content/aip/journal/jcp/138/13/10.1063/1.4796523
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796523

Figures

Image of FIG. 1.
FIG. 1.

Correlation plots of calibrated MREOM valence excitation energies versus NIST experimental values for the Fe, Mn, and Cr atoms.

Image of FIG. 2.
FIG. 2.

Correlation plots of MREOM excitation energies (singlet and triplet states) versus CC3 benchmark values for the truncated Thiel set of organic molecules. 62 Only excitation energies are included for which %T1 in CC3 calculations and %active from MREOM are higher than 85% (see text).

Image of FIG. 3.
FIG. 3.

Geometry of the 1,3-butadiene molecule for the study of the rotational barrier. The C − C − C − C dihedral angle – in text labeled as Dscan – was varied between 1° and 179°.

Image of FIG. 4.
FIG. 4.

Cis-trans isomerization curve of butadiene calculated by MREOM

Tables

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Table I.

Notation for indices used in this article.

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Table II.

Calibrated excitation energies of Fe atom (eV). Calculated using Def2-TZVPPD basis set. 70

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Table III.

Calibrated excitation energies of Mn atom (eV). Calculated using Def2-TZVPPD basis set. 70

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Table IV.

Calibrated excitation energies of Cr atom (eV). Calculated using Def2-TZVPPD basis set. 70

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Table V.

Excitation spectra for organic molecules: Computational details.

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Table VI.

Excitation spectra of organic molecules, singlet states. Calculated in TZV+P basis set. 72

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Table VII.

Differences of excitation energies of organic radicals with respect to CC3 and MREOM.

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Table VIII.

Differences of energies of butadiene (mE h) with respect to MREOM along the scan of PES. Calculated in TZV+P basis set. 72

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Table IX.

Size consistency test of MREOM approaches : O2 dimer. Calculated in aug-cc-pVTZ basis set.

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/content/aip/journal/jcp/138/13/10.1063/1.4796523
2013-04-02
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796523
10.1063/1.4796523
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