Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.

Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.

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http://www.wikidata.org/entity/Q46709390
A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds.Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method.Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.Non-orthogonal configuration interaction for the calculation of multielectron excited states.Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules.Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation.Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach.Iterative submatrix diagonalisation for large configuration interaction problemsRecovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach
P2860

Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.

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http://www.wikidata.org/entity/Q46709390
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2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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Restricted active space spin-f ...... with odd numbers of electrons.
@en
Restricted active space spin-f ...... with odd numbers of electrons.
@nl
type
label
Restricted active space spin-f ...... with odd numbers of electrons.
@en
Restricted active space spin-f ...... with odd numbers of electrons.
@nl
prefLabel
Restricted active space spin-f ...... with odd numbers of electrons.
@en
Restricted active space spin-f ...... with odd numbers of electrons.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Restricted active space spin-f ...... with odd numbers of electrons.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698