$GUGDM2
$GUGDM2 group (optional, relevant for -CI- or -MCSCF-)
This group provides control over formation of the
2-particle density matrix.
- WSTATE
- = An array of up to 100 weights to be given to the
2 body density of each state in forming the DM2.
The default is to optimize a pure ground state.
(Default=1.0,99*0.0)
A small amount of the ground state can help the
convergence of excited states greatly.
Gradient runs are possible only with pure states.
Be sure to set NSTATE in $GUGDIA appropriately!
- CUTOFF
- = Cutoff criterion for the 2nd-order density.
(default = 1.0E-9)
- NWORD
- = Number of words of fast memory to use in sorting
the DM2. The default uses all available memory.
(default=0).
- NOMEM
- = 0 uses in memory sort, if possible.
- = 1 forces out of memory sort.
- NDAR
- = Number of direct access records. (default=4000)
- LDAR
- = Length of direct access record (site dependent)
- NBOXMX
- = Maximum no. of boxes in the sort. (default=200)
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