Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.
about
The Dalton quantum chemistry program systemImplementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin.Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments.Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states.Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator.Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra.Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.Toward the understanding of the environmental effects on core ionizations.Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.A coupled-cluster study of photodetachment cross sections of closed-shell anions.Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework.Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states.Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian.Requirements of first-principles calculations of X-ray absorption spectra of liquid water.Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes.
P2860
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P2860
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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name
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@en
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@nl
type
label
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@en
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@nl
prefLabel
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@en
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@nl
P50
P356
P1476
Asymmetric-Lanczos-Chain-Drive ...... luster Linear Response Theory.
@en
P304
P356
10.1021/CT200919E
P577
2012-04-09T00:00:00Z