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Multireference coupled-cluster theory: The easy way
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10.1063/1.3567115
/content/aip/journal/jcp/134/11/10.1063/1.3567115
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3567115

Figures

Image of FIG. 1.
FIG. 1.

Orbital occupancy and associated determinants for two electrons in two spatial orbitals.

Image of FIG. 2.
FIG. 2.

Diagrammatic form of the T, R, and (i.e., elements: n - body with k annihilation lines) operators used in the DI-EOM-CCSDT method.

Image of FIG. 3.
FIG. 3.

Diagrammatic form of the DI-EOM-CCSDT equations in an antisymmetrized formalism for the standard version.

Image of FIG. 4.
FIG. 4.

Cyclobutadiene autoisomerization.

Image of FIG. 5.
FIG. 5.

The RHF, CC, and DI-EOM-CC curves for the twisted ethylene in DZP basis set and valence electrons correlated (R CC  = 1.3390 Å, R CH =1.0856 Å, ∠HCH = 117.6°).

Tables

Generic image for table
Table I.

DI-EOM-CCSDT equations in Goldstone formalism for standard and factorized version.

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Table II.

Algebraic expression for the χ intermediates used in the DI-EOM-CCSDT model.

Generic image for table
Table III.

Automerization barriera (kcal/mol) for the cyclobutadiene system using various CC methods.

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Table IV.

Total energies (E h ) for the square and rectangular form of the cyclobutadiene system using various CC methods.

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Table V.

Orbital energiesa (E h ) of the two isomers for the cyclobutadiene N electron triplet (cc-pVDZ basis set, ROHF).

Generic image for table
Table VI.

Vertical double ionization potentialsa (eV) with the DI and DIS–EOM-CC methods in the POL1 basis set (N RHF and N Brueckner orbitals).

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/content/aip/journal/jcp/134/11/10.1063/1.3567115
2011-03-18
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multireference coupled-cluster theory: The easy way
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3567115
10.1063/1.3567115
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