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Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection
Author(s) -
Boughton James W.,
Pulay Peter
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140615
Subject(s) - basis (linear algebra) , selection (genetic algorithm) , correlation , computer science , population , artificial intelligence , current (fluid) , algorithm , pattern recognition (psychology) , mathematics , physics , geometry , medicine , thermodynamics , environmental health
Our implementation of Pipek–Mezey population localization is described. It is compared with other localization schemes and its use in the framework of the local correlation method is discussed. For such use, this localization is shown to be clearly superior to Boys in the case of physically well‐localized systems. Our current algorithm for selection of local virtual spaces is also described. © 1993 John Wiley & Sons, Inc.