Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.
about
Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.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.Theoretical and numerical assessments of spin-flip time-dependent density functional theory.Computational investigation of amine-oxygen exciplex formation.Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical.Photoelectron imaging of NCCCN(-): The triplet ground state and the singlet-triplet splitting of dicyanocarbene.Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples.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.Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples.Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.Charge localization and Jahn-Teller distortions in the benzene dimer cation.Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine.Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods.A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions.Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states.Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the formula for general active spaces and its applications for multibond breaking systems.Tuning the Spin Coupling Interactions in the Nitroxide-Based Bisphenol-Like Diradicals.Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states.A general spin-complete spin-flip configuration interaction method.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Excited and ionized states of the ozone molecule with full triples coupled cluster methods.Improving upon the accuracy for doubly excited states within the coupled cluster singles and doubles theory.Higher-order equation-of-motion coupled-cluster methods for electron attachment.A truncated version of reduced multireference coupled-cluster method with singles and doubles and noniterative triples: application to F2 and Ni(CO)n (n=1, 2, and 4).Higher-order equation-of-motion coupled-cluster methods for ionization processes.General-model-space state-universal coupled-cluster methods for excited states: diagonal noniterative triple corrections.
P2860
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P2860
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
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2005年學術文章
@zh-hant
name
Spin-conserving and spin-flipp ...... ethod with triple excitations.
@en
Spin-conserving and spin-flipp ...... ethod with triple excitations.
@nl
type
label
Spin-conserving and spin-flipp ...... ethod with triple excitations.
@en
Spin-conserving and spin-flipp ...... ethod with triple excitations.
@nl
prefLabel
Spin-conserving and spin-flipp ...... ethod with triple excitations.
@en
Spin-conserving and spin-flipp ...... ethod with triple excitations.
@nl
P2860
P356
P1476
Spin-conserving and spin-flipp ...... method with triple excitations
@en
P2093
Lyudmila V Slipchenko
P2860
P304
P356
10.1063/1.2006091
P407
P577
2005-08-01T00:00:00Z