Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
(2004) In Theoretical Chemistry Accounts 112(2). p.84-94- Abstract
- A density functional theory based on a complete active space self consistent field (CASSCF) reference function with exact exchange is discussed. It is first shown that such a theory may be formulated with a correlation potential dependent on the density function and on the active space used. Auxiliary functions, such as the on-top two-particle density, are used to define uniquely the potential for different active spaces. The paper also analyses the correlation functional for some atomic and molecular cases. Large ab initio calculations are performed to obtain accurate density functions. A correlation potential is then fitted such that the reference CASSCF function gives the same density. The correlation potential values are saved in a... (More)
- A density functional theory based on a complete active space self consistent field (CASSCF) reference function with exact exchange is discussed. It is first shown that such a theory may be formulated with a correlation potential dependent on the density function and on the active space used. Auxiliary functions, such as the on-top two-particle density, are used to define uniquely the potential for different active spaces. The paper also analyses the correlation functional for some atomic and molecular cases. Large ab initio calculations are performed to obtain accurate density functions. A correlation potential is then fitted such that the reference CASSCF function gives the same density. The correlation potential values are saved in a data base for future analysis. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139041
- author
- Gusarov, Sergey LU ; Malmqvist, Per-Åke LU ; Lindh, Roland LU and Roos, Björn LU
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Theoretical Chemistry Accounts
- volume
- 112
- issue
- 2
- pages
- 84 - 94
- publisher
- Springer
- external identifiers
-
- wos:000221155600004
- scopus:2542617549
- ISSN
- 1432-881X
- DOI
- 10.1007/s00214-004-0568-1
- 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: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)
- id
- b5870a49-5422-4cc1-917f-b9f416ae4c5b (old id 139041)
- date added to LUP
- 2016-04-01 17:12:06
- date last changed
- 2023-01-05 05:59:13
@article{b5870a49-5422-4cc1-917f-b9f416ae4c5b,
abstract = {{A density functional theory based on a complete active space self consistent field (CASSCF) reference function with exact exchange is discussed. It is first shown that such a theory may be formulated with a correlation potential dependent on the density function and on the active space used. Auxiliary functions, such as the on-top two-particle density, are used to define uniquely the potential for different active spaces. The paper also analyses the correlation functional for some atomic and molecular cases. Large ab initio calculations are performed to obtain accurate density functions. A correlation potential is then fitted such that the reference CASSCF function gives the same density. The correlation potential values are saved in a data base for future analysis.}},
author = {{Gusarov, Sergey and Malmqvist, Per-Åke and Lindh, Roland and Roos, Björn}},
issn = {{1432-881X}},
language = {{eng}},
number = {{2}},
pages = {{84--94}},
publisher = {{Springer}},
series = {{Theoretical Chemistry Accounts}},
title = {{Correlation potentials for a multiconfigurational-based density functional theory with exact exchange}},
url = {{http://dx.doi.org/10.1007/s00214-004-0568-1}},
doi = {{10.1007/s00214-004-0568-1}},
volume = {{112}},
year = {{2004}},
}