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18.7 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 centers (see section 14.6).



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000