Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
(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:
https://lup.lub.lu.se/record/139673
- author
- Pedersen, Thomas LU ; Sánchez de Meras, A M J and Koch, H
- publishing date
- 2004
- 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 (AIP)
- external identifiers
-
- wos:000221146400002
- scopus:2942566058
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1705575
- language
- English
- LU publication?
- no
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 717109b1-1b60-4329-8865-217e11908e1d (old id 139673)
- date added to LUP
- 2016-04-01 11:44:08
- date last changed
- 2022-04-28 19:17:05
@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 (AIP)}}, 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}}, doi = {{10.1063/1.1705575}}, volume = {{120}}, year = {{2004}}, }