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19.8 Localization thresholds (THRESH)

THRESH,thresh,eorder

thresh is a threshold for localization (default 1.d-12). If eorder is nonzero (default 1.d-4), the orbitals whose energy difference is smaller then eorder are considered to be degenerate and reordered according to the position of their charge centres (see section 19.7).



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Sep 24, 2008