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Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2004 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 112, no 2, 84-94 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2004. Vol. 112, no 2, 84-94 p.
Keyword [en]
DFT, CASDFT, correlation potential
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143906DOI: 10.1007/s00214-004-0568-1OAI: oai:DiVA.org:uu-143906DiVA: diva2:394371
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved

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Lindh, Roland

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