Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.
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A multireference configuration interaction study of the photodynamics of nitroethylene.An experimental and theoretical study of the electronic spectrum of HPS, a second row HNO analog.The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors.Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ* State.Prebiotic synthesis of nucleic acids and their building blocks at the atomic level - merging models and mechanisms from advanced computations and experiments.Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental studyPolyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study.The multiradical character of one- and two-dimensional graphene nanoribbons.Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories.State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Nonadiabatic photodynamics of a retinal model in polar and nonpolar environmentThe Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications.Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2.Polarizable embedding with a multiconfiguration short-range density functional theory linear response method.Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.Relationships between dipole moments of diatomic molecules.Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules.A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors.Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle-2-hole and 4-hole-2-particle excitations and their active-space extensions.Study of the diradicaloid character in a prototypical pancake-bonded dimer: the stacked tetracyanoethylene (TCNE) anion dimer and the neutral K(2)TCNE(2) complex.Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.Spin-adaptation and redundancy in state-specific multireference perturbation theory.Description of ground and excited electronic states by ensemble density functional method with extended active space.A deterministic alternative to the full configuration interaction quantum Monte Carlo method.Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.Crossing conditions in coupled cluster theory.A comparison of neutral and charged species of one- and two-dimensional models of graphene nanoribbons using multireference theory.Combined-hyperbolic-inverse-power-representation of potential energy surfaces: a preliminary assessment for H3 and HO2.Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.Single-reference coupled cluster theory for multi-reference problems.Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces.Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data.A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory.Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.
P2860
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P2860
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
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artículo científico
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name
Multiconfiguration self-consis ...... tion methods and applications.
@en
Multiconfiguration self-consis ...... tion methods and applications.
@nl
type
label
Multiconfiguration self-consis ...... tion methods and applications.
@en
Multiconfiguration self-consis ...... tion methods and applications.
@nl
prefLabel
Multiconfiguration self-consis ...... tion methods and applications.
@en
Multiconfiguration self-consis ...... tion methods and applications.
@nl
P2093
P356
P1433
P1476
Multiconfiguration self-consis ...... tion methods and applications.
@en
P2093
Gergely Gidofalvi
Hans Lischka
Ron Shepard
Thomas Müller
P304
P356
10.1021/CR200137A
P577
2011-12-28T00:00:00Z