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Spin‐unrestricted character of Kohn‐Sham orbitals for open‐shell systems
Author(s) -
Pople John A.,
Gill Peter M. W.,
Handy Nicholas C.
Publication year - 1995
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.560560414
Subject(s) - open shell , character (mathematics) , atomic orbital , kohn–sham equations , hyperfine structure , spin (aerodynamics) , shell (structure) , proton , chemistry , atomic physics , physics , quantum mechanics , computational chemistry , thermodynamics , materials science , density functional theory , mathematics , electron , geometry , composite material
It is argued that Kohn‐Sham calculations on open‐shell systems should be spin unrestricted in character. An application to the proton hyperfine constant in the methyl radical is presented. © 1995 John Wiley & Sons, Inc.
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