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Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

CORIANI, Sonia
•
Fransson, Thomas
•
Christiansen, Ove
•
Norman, Patrick
2012
  • journal article

Periodico
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Abstract
We present an implementation of the damped coupled-cluster linear response function based on an asymmetric Lanczos chain algorithm for the hierarchy of coupled-cluster approximations CCS (coupled-cluster singles), CC2 (coupled-cluster singles and approximate doubles), and CCSD (coupled-cluster singles and doubles). Triple corrections to the excitation energies can be included via the CCSDR(3) (coupled-cluster singles and doubles with noniterative-triples-corrected excitation energies) approximation. The performance and some of the potentialities of the approach are investigated in calculations of the visible/ultraviolet absorption spectrum and the dispersion of the real polarizability in near-resonant regions of pyrimidine, the near-edge absorption fine structure (NEXAFS) of ammonia, and the direct determination of the C6 dipole–dipole dispersion coefficient of the benzene dimer.
DOI
10.1021/ct200919e
WOS
WOS:000303628400011
Archivio
http://hdl.handle.net/11368/2533943
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84860754276
http://dx.doi.org/10.1021/ct200919e
Diritti
metadata only access
Soggetti
  • Response Theory

  • hierarchies of couple...

  • NEXAFS

  • Lanczos algorithm

  • molecular properties

Web of Science© citazioni
94
Data di acquisizione
Mar 24, 2024
Visualizzazioni
1
Data di acquisizione
Apr 19, 2024
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