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
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.
Place, publisher, year, edition, pages
American Chemical Society , 2012. Vol. 8, no 5, 1616-1628 p.
National CategoryEngineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-77865DOI: 10.1021/ct200919eISI: 000303628400011OAI: oai:DiVA.org:liu-77865DiVA: diva2:529703
Funding Agencies|FP7-PEOPLE-2009-IEF|254326|Swedish Research Council|621-2010-S014|National Supercomputer Centre (NSC), Sweden||2012-05-312012-05-312013-12-02