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Coriani S, Fransson T, Christiansen O, et al. Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. J Chem Theory Comput. 2012;8(5):1616-28doi: 10.1021/ct200919e.
Coriani, S., Fransson, T., Christiansen, O., & Norman, P. (2012). Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. Journal of chemical theory and computation, 8(5), 1616-28. https://doi.org/10.1021/ct200919e
Coriani, Sonia, et al. "Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory." Journal of chemical theory and computation vol. 8,5 (2012): 1616-28. doi: https://doi.org/10.1021/ct200919e
Coriani S, Fransson T, Christiansen O, Norman P. Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. J Chem Theory Comput. 2012 May 08;8(5):1616-28. doi: 10.1021/ct200919e. Epub 2012 Apr 09. PMID: 26593655.
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J Chem Theory Comput. 2012 May 08;8(5):1616-28. doi: 10.1021/ct200919e. Epub 2012 Apr 09.

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

Journal of chemical theory and computation

Sonia Coriani, Thomas Fransson, Ove Christiansen, Patrick Norman

Affiliations

  1. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste , I-34127 Trieste, Italy.
  2. Department of Chemistry, Aarhus University , DK-8000, Århus C, Denmark.
  3. Department of Physics, Chemistry and Biology, Linköping University , SE-581 83 Linköping, Sweden.

PMID: 26593655 DOI: 10.1021/ct200919e

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.

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