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Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Gusarov, Sergey LU ; Malmqvist, Per-Åke LU ; Lindh, Roland LU and Roos, Björn LU (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)
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author
organization
publishing date
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
id
b5870a49-5422-4cc1-917f-b9f416ae4c5b (old id 139041)
date added to LUP
2007-07-03 11:44:41
date last changed
2017-08-27 05:40:16
@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},
  volume       = {112},
  year         = {2004},
}