Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer.
about
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.New accurate benchmark energies for large water clusters: DFT is better than expected.Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2).An incremental correlation approach to excited state energies based on natural transition/localized orbitals.Automated incremental scheme for explicitly correlated methods.Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations.Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
P2860
Q38205183-D27203EC-F5BA-40D0-B47D-524EB1B8385BQ39627720-BAE5E740-A541-435C-84E1-79E6153C17BFQ46596226-7F6F5B8A-8534-406C-96A4-2DC002110D9EQ48892037-9A5D0B9F-C469-4551-9253-EC5B9492C490Q50560111-202F0F54-F71A-4A5E-B83A-92968E9902B5Q51609502-DCD9B9DC-5D6B-4216-A279-5F3BE9C88B95Q51612764-D61257B7-1FC9-431B-896C-609420F85C7BQ51790665-792C632A-FF2D-4D36-9643-E0743F615BE7Q54687476-7C96405C-C026-4337-8128-C60EA8179048Q58009402-134BDAA1-DC7B-4B9A-B5BB-867265E7B0DC
P2860
Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer.
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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2008年学术文章
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2008年学术文章
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name
Implementation and performance ...... arbons and a glycine oligomer.
@en
Implementation and performance ...... arbons and a glycine oligomer.
@nl
type
label
Implementation and performance ...... arbons and a glycine oligomer.
@en
Implementation and performance ...... arbons and a glycine oligomer.
@nl
prefLabel
Implementation and performance ...... arbons and a glycine oligomer.
@en
Implementation and performance ...... arbons and a glycine oligomer.
@nl
P2860
P356
P1476
Implementation and performance ...... arbons and a glycine oligomer.
@en
P2093
Joachim Friedrich
Michael Dolg
P2860
P304
P356
10.1063/1.3043797
P407
P577
2008-12-01T00:00:00Z