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

Summary, in English

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: Sergey Gusarov; Per-Åke Malmqvist; Roland Lindh; Björn Roos
• Department/s: Computational Chemistry; Chemical Physics
• Publishing year: 2004
• Language: English
• Pages: 84-94
• Publication/Series: Theoretical Chemistry Accounts
• Volume: 112
• Issue: 2
• Links: http://dx.doi.org/10.1007/s00214-004-0568-1
• Document type: Journal article
• Publisher: Springer
• Topic: Atom and Molecular Physics and Optics; Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 1432-881X