Output Control Keywords¶
These keywords suppress or expand sections of the edf output.
LARGE / VERBOSE / BIGOUTPUT¶
All three are equivalent: they enable large output mode, which prints additional detail throughout the calculation. Default is short output.
Large output includes expanded wavefunction summaries, per-determinant contributions, and extended probability tables.
NOORDER¶
By default, spinless EDF probabilities are sorted in decreasing order before being printed (provided the total count is below the NSTACK parameter, currently 4000). NOORDER disables this sorting — probabilities are printed in the order they are computed.
Useful when comparing outputs between runs to avoid reordering artifacts.
NOPROB¶
Do not compute the exact EDF for the canonical (input) wavefunction. Useful when only a localized-MO EDF or a population analysis is wanted.
PROBLOC¶
Compute the EDF using the wavefunction expressed in terms of localized MOs. By default this is not computed.
Since isopycnic localized MOs are normalized but not orthogonal, the sum of all probabilities in this EDF is generally not 1.0.
Only meaningful when a localization keyword (FULLOC, CANLOC, etc.) has been given.
NOPROBX¶
Suppress the approximate localized-MO EDF (the one computed by assuming all localized MOs are orthogonal within their fragments). By default this approximate EDF is computed alongside PROBLOC.
NOPROBX is relevant only when a localization has been performed.
DOENTROPY¶
Compute and print the Mutual Information Entropy (MEI) after the EDF. The MEI quantifies total inter-fragment electron correlation via:
MEI output is suppressed by default because it can be very large for molecules with many fragments (the full joint probability table is printed).