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Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods (1996)

Reinhardt, P. ; Heß, B. A. ; Causá, M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 58 (1996), S. 297-306

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Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: We present electronic and structural parameters for bulk rutile (TiO2) determined by means of different theoretical methods, namely, the periodic Hartree-Fock approach, subsequent post-Hartree-Fock density functional correlation correction, and a linear-combination-of-atomic-orbitals approach based entirely on density functionals. Differences between the use of effective core potentials, a frozen-core treatment, and all-electron calculations are investigated. © 1996 John Wiley & Sons, Inc.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

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