Journal article
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste , I-34127 Trieste, Italy.1
Department of Chemistry, Aarhus University , DK-8000, Århus C, Denmark.2
Department of Physics, Chemistry and Biology, Linköping University , SE-581 83 Linköping, Sweden.3
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.
Language: | English |
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Year: | 2012 |
Pages: | 1616-1628 |
ISSN: | 15499626 and 15499618 |
Types: | Journal article |
DOI: | 10.1021/ct200919e |
ORCIDs: | Coriani, Sonia and Christiansen, Ove |