Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.
about
Effective fragment potential method in Q-CHEM: a guide for users and developers.New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds.A tractable and accurate electronic structure method for static correlations: the perfect hextuples model.Efficient implementation of restricted active space configuration interaction with the hole and particle approximation.Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis.Multi-reference state-universal coupled-cluster approaches to electronically excited states.Description of ground and excited electronic states by ensemble density functional method with extended active space.Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods.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.Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs.A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers.The perfect quadruples model for electron correlation in a valence active space.Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.On low-lying excited states of extended nanographenes.A general spin-complete spin-flip configuration interaction method.Equation-of-motion coupled cluster method for the description of the high spin excited states.A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Equation-of-motion coupled cluster method for high spin double electron attachment calculations.Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach.Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states.Improving upon the accuracy for doubly excited states within the coupled cluster singles and doubles theory.Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach
P2860
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P2860
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.
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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name
Double spin-flip approach with ...... implementation, and examples.
@en
Double spin-flip approach with ...... implementation, and examples.
@nl
type
label
Double spin-flip approach with ...... implementation, and examples.
@en
Double spin-flip approach with ...... implementation, and examples.
@nl
prefLabel
Double spin-flip approach with ...... implementation, and examples.
@en
Double spin-flip approach with ...... implementation, and examples.
@nl
P2860
P50
P356
P1476
Double spin-flip approach with ...... , implementation, and examples
@en
P2093
Martin Head-Gordon
P2860
P304
P356
10.1063/1.3066652
P407
P577
2009-01-01T00:00:00Z