Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
27 (1985), S. 527-546
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:
The electron correlation theories for extended systems require an orthogonal and at the same time well-localized virtual orbital system. An iterative method is suggested, by which extremely nonorthogonal basis sets can be orthogonalized without destroying the localization, in contrast to other well-known procedures. With the help of a general formulation of the problem not only the localization but other properties can be achieved as well. The method is compared to Löwdin's orthogonalization. Calculations for model and real systems were carried out and the convergence properties and the stability of the fixed points of the iterative procedure were investigated.
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270503
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