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Localized orbitals for optimal decomposition of molecular properties
Author(s) -
Nikolaienko Tymofii Y.,
Bulavin Leonid A.
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25798
Subject(s) - localized molecular orbitals , wave function , chemistry , delocalized electron , atomic orbital , computational chemistry , molecular orbital , basis set , quantum mechanics , density functional theory , electron , molecule , physics , linear combination of atomic orbitals