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Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections

Hald, K; Jorgensen, P; Christiansen, Ove LU and Koch, H (2002) In Journal of Chemical Physics 116(14). p.5963-5970
Abstract
An implementation of triples corrections for the calculation of the electronic ground states and for singlet and triplet excitation energies within the CC3 model is discussed. At most objects of size (VO2)-O-2 and (VO)-O-3 are kept in memory and on disc, respectively (V is the number of virtual orbital and O is the number of occupied orbitals). The used strategy means that more terms that scales as (VO3)-O-4 has to be calculated than if the triples amplitudes are kept on disc but it allows larger cases to be handled. Sample calculations are presented for the triplet excitation energies of benzene. (C) 2002 American Institute of Physics.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
116
issue
14
pages
5963 - 5970
publisher
American Institute of Physics
external identifiers
  • wos:000174634200007
  • scopus:0037041805
ISSN
0021-9606
DOI
10.1063/1.1457431
language
English
LU publication?
yes
id
59c1a7b5-2e01-4006-a121-b793fd9030c4 (old id 341098)
date added to LUP
2007-08-23 09:14:46
date last changed
2017-01-01 05:15:02
@article{59c1a7b5-2e01-4006-a121-b793fd9030c4,
  abstract     = {An implementation of triples corrections for the calculation of the electronic ground states and for singlet and triplet excitation energies within the CC3 model is discussed. At most objects of size (VO2)-O-2 and (VO)-O-3 are kept in memory and on disc, respectively (V is the number of virtual orbital and O is the number of occupied orbitals). The used strategy means that more terms that scales as (VO3)-O-4 has to be calculated than if the triples amplitudes are kept on disc but it allows larger cases to be handled. Sample calculations are presented for the triplet excitation energies of benzene. (C) 2002 American Institute of Physics.},
  author       = {Hald, K and Jorgensen, P and Christiansen, Ove and Koch, H},
  issn         = {0021-9606},
  language     = {eng},
  number       = {14},
  pages        = {5963--5970},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections},
  url          = {http://dx.doi.org/10.1063/1.1457431},
  volume       = {116},
  year         = {2002},
}