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Asymmetric-lanczos-chain-driven implementation of electronic resonance convergent coupled-cluster linear response theory
2012 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 8, no 5, 1616-1628 p.Article in journal (Refereed) Published
Abstract [en]

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 C 6 dipole-dipole dispersion coefficient of the benzene dimer. © 2012 American Chemical Society.

Place, publisher, year, edition, pages
2012. Vol. 8, no 5, 1616-1628 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198743DOI: 10.1021/ct200919eISI: 000303628400011Scopus ID: 2-s2.0-84860754276OAI: oai:DiVA.org:kth-198743DiVA: diva2:1059070
Note

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