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New “localized orbitals” appropriate for post-Hartree - Fock calculations (1996)

Maki, Jun ; Yamagishi, Hiroya ; Noro, Takeshi ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 60 (1996), S. 731-742

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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: In this work, we propose a new orbital set based on density matrices of subsystems. Most of the resultant orbitals are localized in the subsystems and resemble the natural orbitals of the subsystems. Correlation between two electrons, each in a distant localized orbital, should be small and the corresponding configurations can be neglected in a calculation. Test calculations are performed on hexatriene and the usefulness of these orbitals is shown. © 1996 John Wiley & Sons, Inc.

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

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