A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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Coupled-cluster theory in quantum chemistryCluster-expansion representation in quantum opticsEnhancement of the phonon-sideband luminescence in semiconductor microcavitiesAb-Initio Coupled-Cluster Study of O 16W3 theory: robust computational thermochemistry in the kJ/mol accuracy rangeToward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?In depth analysis on the binding sites of adamantane derivatives in HCV (hepatitis C virus) p7 channel based on the NMR structureExploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug DesignInsight into a molecular interaction force supporting peptide backbones and its implication to protein loops and foldingBismuthine BiH3: Fact or Fiction? High-Resolution Infrared, Millimeter-Wave, and Ab Initio StudiesEnergies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesInfrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands.Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling.Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.Laser spectroscopy of Si3C.Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states.A dispersed fluorescence and ab initio investigation of the X2B1 and A2A1 electronic states of the PH2 molecule.Theoretical study of the electronic structure of MCH(2)(+)(M=Fe,Co,Ni).On the thermal unimolecular decomposition of the cyclohexoxy radical--an experimental and theoretical study.Chemical dynamics of triacetylene formation and implications to the synthesis of polyynes in Titan's atmosphere.Heteroborospherene clusters Nin ∈ B40 (n = 1-4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagonsExperimental observation of the 16-electron molecules SPN, SNP, and cyclic PSN.Experimental and theoretical study of the reaction of the ethynyl radical with nitrous oxide, C2H + N2O.Toward a general mechanism of electron capture dissociation.Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method.The Strongest Acid: Protonation of Carbon Dioxide.The lowest energy states of the group-IIIA-group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations.Theoretical study on low-lying electronic states of Kr2(+), Xe2(+), and Rn2(+).Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.UV absorption spectrum of the C2 Criegee intermediate CH3CHOO.Protonation sites and dissociation mechanisms of t-butylcarbamates in tandem mass spectrometric assays for newborn screening.Mimicking the magnetic properties of rare earth elements using superatomsStrength of hydrogen bonds of water depends on local environment.Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH.The structural and electronic properties of NbSin(-/0) (n = 3-12) clusters: anion photoelectron spectroscopy and ab initio calculations.Towards accurate quantum simulations of large systems with small computers.A combined high-temperature experimental and theoretical kinetic study of the reaction of dimethyl carbonate with OH radicals.Selected AB4(2-/-) (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn4(2-/-)Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method.
P2860
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P2860
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
description
article
@en
im Februar 1982 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 1982
@uk
ലേഖനം
@ml
name
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@en
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@nl
type
label
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@en
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@nl
prefLabel
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@en
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@nl
P356
P1476
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
@en
P2093
George D. Purvis
Rodney J. Bartlett
P304
P356
10.1063/1.443164
P407
P577
1982-02-15T00:00:00Z