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Extremely localized nonorthogonal orbitals by the pairing theorem
Author(s) -
Zoboki T.,
Mayer I.
Publication year - 2011
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.21654
Subject(s) - linear combination of atomic orbitals , pairing , atomic orbital , wave function , molecular orbital , point (geometry) , quantum mechanics , computational chemistry , physics , mathematics , chemistry , electron , atomic physics , molecule , geometry , superconductivity
Using the concepts of Löwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule can be considered adequate from the point of view of the actual LCAO‐MO (Hartree Fock or DFT) wave function and is expected to be useful for doing local approximations of electron correlation. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.