Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.
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An ab initio/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios for unimolecular decomposition of propen-2-ol and related H + CH2COHCH2 reaction.In silico environmental chemical science: properties and processes from statistical and computational modelling.Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.A density functional for strong correlation in atoms.Multi-reference state-universal coupled-cluster approaches to electronically excited states.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.Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions.Frozen natural orbital coupled-cluster theory: forces and application to decomposition of nitroethane.A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications.Single-reference coupled cluster theory for multi-reference problems.Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states.Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations.Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions.Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians.The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.Ab Initio calculations of even oxygen isotopes with chiral two-plus-three-nucleon interactions.Optimized chiral nucleon-nucleon interaction at next-to-next-to-leading order.Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.The spin-polarized extended Brueckner orbitals.Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation.Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization.Ab initio computation of the 17F proton halo state and resonances in A = 17 nuclei.Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules.Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states.Performance of multireference and equation-of-motion coupled-cluster methods for potential energy surfaces of low-lying excited states: symmetric and asymmetric dissociation of water.Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces.Generating functionals based formulation of the method of moments of coupled cluster equations.A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications.Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory.Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.Evidence for prevalent Z = 6 magic number in neutron-rich carbon isotopes.Explicitly correlated combined coupled-cluster and perturbation methods
P2860
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P2860
Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh
2008年學術文章
@zh-hant
name
Improving upon CCSD
@nl
Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.
@en
type
label
Improving upon CCSD
@nl
Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.
@en
prefLabel
Improving upon CCSD
@nl
Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.
@en
P2860
P356
P1476
Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.
@en
P2093
Andrew G Taube
Rodney J Bartlett
P2860
P304
P356
10.1063/1.2830236
P407
P577
2008-01-01T00:00:00Z