Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
18 (1980), S. 1101-1108
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:
It is shown that the Löwdin orthogonalization gives the unique minimum for the functional φ measuring the least squares distance between the given orbitals and the orthogonalized orbitals. Furthermore a much stronger result is obtained, namely that φ has only one local minimum, which is attained at the Löwdin orthogonalization and which is global. This justifies certain computer programs that compute Löwdin orthogonalization via minimization procedures. Finally there is a discussion of replacing the least squares metric by other metrics. The Löwdin orthogonalization turns out to be optimal with respect to all the commonly encountered norms.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180416
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