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Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
- Source :
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 112:84-94
- Publication Year :
- 2004
- Publisher :
- Springer Science and Business Media LLC, 2004.
-
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.
- Subjects :
- Correlation function (statistical mechanics)
Orbital-free density functional theory
Ab initio quantum chemistry methods
Chemistry
Quantum mechanics
Density functional theory
Probability density function
Complete active space
Physical and Theoretical Chemistry
Electronic density
Hybrid functional
Subjects
Details
- ISSN :
- 14322234 and 1432881X
- Volume :
- 112
- Database :
- OpenAIRE
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
- Accession number :
- edsair.doi...........22842e0b981b4232de929da0f10c9fcf