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Nonsymmetrical orthogonalization as a consequence of charge and moment conservation

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
192
Issue
4
Identifiers
DOI: 10.1016/0009-2614(92)85495-v

Abstract

Abstract It is shown that charge and moment conservation via a nonsymmetrical partitioning of two-center contributions of the respective matrix elements on each of the two atoms is not compatible with the symmetric orthogonalization. A nonsymmetrical orthogonalization technique is proposed via the Cholesky decomposition. This method allows to retain earlier procedures for the calculation of bonding and valence based on orthogonalized orbitals. This technique gives better trends for charges and valences already in small basis sets than other standard procedures.

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