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Defining the domain of density functionals: Charge-transfer complexes.
- Source :
-
Journal of the American Chemical Society . 1/25/95, Vol. 117 Issue 3, p1141. 2p. 2 Charts. - Publication Year :
- 1995
-
Abstract
- Explores density functional theory (DFT) for charge-transfer complexes. Generalized gradient approximation; Hybrid functionals with Hartree-Fock exchange; Consideration of two hybrid approaches; Underestimation of intermolecular distances for hydrogen bonds.
- Subjects :
- *DENSITY functionals
*ELECTRON donor-acceptor complexes
Subjects
Details
- Language :
- English
- ISSN :
- 00027863
- Volume :
- 117
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 9503270975
- Full Text :
- https://doi.org/10.1021/ja00108a036