Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/341098
- author
- Hald, K ; Jorgensen, P ; Christiansen, Ove LU and Koch, H
- organization
- publishing date
- 2002
- 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 (AIP)
- external identifiers
-
- wos:000174634200007
- scopus:0037041805
- ISSN
- 0021-9606
- DOI
- 10.1063/1.1457431
- language
- English
- LU publication?
- yes
- 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
- 59c1a7b5-2e01-4006-a121-b793fd9030c4 (old id 341098)
- date added to LUP
- 2016-04-01 12:33:31
- date last changed
- 2023-01-03 18:16:10
@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 (AIP)}}, 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}}, doi = {{10.1063/1.1457431}}, volume = {{116}}, year = {{2002}}, }