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$IVOORB group (relevant if MOLIST=.T. in $CASCI)
In case the IVOs are not generated in the desired order,
this group can fully specify the orbital counts in each
irreducible representation.
line 1: NIRREP - gives the total number of irreps
line 2: NDIM, NCORE, NDOC, NUNOCC, NSING - for this irrep,
gives its total dimension, the number of core MOs in the
CASCI, and 3 parameters which define the active orbitals:
filled, empty, and singly occupied (0,1 only) in the
reference. Repeat NIRREP times. A 6 active e- example is
$IVOORB
2
59 4 2 2 0
26 0 1 1 0
$END
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The input groups $CISORT, $GUGEM, $GUGDIA, $GUGDM, $GUGDM2,
$LAGRAN, and $TRFDM2 pertain only to GUGA CI, chosen by
either $CONTRL's CITYP=GUGA or $MCSCF's CISTEP=GUGA.
Equivalent values (using the same keywords) may be given
for determinant runs in $DET or $CIDET input groups.
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generated on 7/7/2017