Open AccessCommunication: CDFT-CI couplings can be unreliable when there is fractional charge transfer
Author(s) -
Michael G. Mavros,
Troy Van Voorhis
Publication year - 2015
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4938103
Subject(s) - eigenvalues and eigenvectors , metric (unit) , density functional theory , diabatic , coupling (piping) , electron transfer , charge (physics) , a priori and a posteriori , density matrix , electron , chemistry , physics , statistical physics , quantum mechanics , materials science , quantum , philosophy , operations management , epistemology , adiabatic process , economics , metallurgy
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