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Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

Pedersen, Thomas LU ; Sánchez de Meras, A M J and Koch, H (2004) In Journal of Chemical Physics 120(19). p.8887-8897
Abstract
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C-60, and for the optical rotation of CNOFH2 and (-)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. (C) 2004 American Institute of Physics.
Please use this url to cite or link to this publication:
author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
120
issue
19
pages
8887 - 8897
publisher
American Institute of Physics
external identifiers
  • wos:000221146400002
  • scopus:2942566058
ISSN
0021-9606
DOI
10.1063/1.1705575
language
English
LU publication?
no
id
717109b1-1b60-4329-8865-217e11908e1d (old id 139673)
date added to LUP
2007-07-17 13:15:33
date last changed
2017-11-05 03:31:00
@article{717109b1-1b60-4329-8865-217e11908e1d,
  abstract     = {A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C-60, and for the optical rotation of CNOFH2 and (-)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. (C) 2004 American Institute of Physics.},
  author       = {Pedersen, Thomas and Sánchez de Meras, A M J and Koch, H},
  issn         = {0021-9606},
  language     = {eng},
  number       = {19},
  pages        = {8887--8897},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions},
  url          = {http://dx.doi.org/10.1063/1.1705575},
  volume       = {120},
  year         = {2004},
}