Correlation potentials for a multiconfigurationalbased density functional theory with exact exchange
(2004) In Theoretical Chemistry Accounts 112(2). p.8494 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 ontop twoparticle 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 ontop twoparticle 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:
http://lup.lub.lu.se/record/139041
 author
 Gusarov, Sergey ^{LU} ; Malmqvist, PerÅke ^{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
 1432881X
 DOI
 10.1007/s0021400405681
 language
 English
 LU publication?
 yes
 id
 b5870a4954224cc1917fb9f416ae4c5b (old id 139041)
 date added to LUP
 20070703 11:44:41
 date last changed
 20170827 05:40:16
@article{b5870a4954224cc1917fb9f416ae4c5b, 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 ontop twoparticle 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, PerÅke and Lindh, Roland and Roos, Björn}, issn = {1432881X}, language = {eng}, number = {2}, pages = {8494}, publisher = {Springer}, series = {Theoretical Chemistry Accounts}, title = {Correlation potentials for a multiconfigurationalbased density functional theory with exact exchange}, url = {http://dx.doi.org/10.1007/s0021400405681}, volume = {112}, year = {2004}, }