Orbital occupancy and associated determinants for two electrons in two spatial orbitals.
Diagrammatic form of the T, R, and (i.e., elements: n - body with k annihilation lines) operators used in the DI-EOM-CCSDT method.
Diagrammatic form of the DI-EOM-CCSDT equations in an antisymmetrized formalism for the standard version.
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°).
DI-EOM-CCSDT equations in Goldstone formalism for standard and factorized version.
Algebraic expression for the χ intermediates used in the DI-EOM-CCSDT model.
Automerization barriera (kcal/mol) for the cyclobutadiene system using various CC methods.
Total energies (E h ) for the square and rectangular form of the cyclobutadiene system using various CC methods.
Orbital energiesa (E h ) of the two isomers for the cyclobutadiene N electron triplet (cc-pVDZ basis set, ROHF).
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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