The perfect quadruples model for electron correlation in a valence active space.
about
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory.Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence.A tractable and accurate electronic structure method for static correlations: the perfect hextuples model.A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking.Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation.Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation.The formulation and performance of a perturbative correction to the perfect quadruples model.A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles models.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.The Jastrow antisymmetric geminal power in Hilbert space: theory, benchmarking, and application to a novel transition state.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states.Strong correlation in incremental full configuration interaction.Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.Perturbative triples corrections in state-specific multireference coupled cluster theory.
P2860
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P2860
The perfect quadruples model for electron correlation in a valence active space.
description
2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
@zh-hans
2009年学术文章
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2009年學術文章
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name
The perfect quadruples model for electron correlation in a valence active space.
@en
The perfect quadruples model for electron correlation in a valence active space.
@nl
type
label
The perfect quadruples model for electron correlation in a valence active space.
@en
The perfect quadruples model for electron correlation in a valence active space.
@nl
prefLabel
The perfect quadruples model for electron correlation in a valence active space.
@en
The perfect quadruples model for electron correlation in a valence active space.
@nl
P2093
P2860
P356
P1476
The perfect quadruples model for electron correlation in a valence active space.
@en
P2093
John A Parkhill
Keith Lawler
Martin Head-Gordon
P2860
P304
P356
10.1063/1.3086027
P407
P577
2009-02-01T00:00:00Z