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$GUGDM2


2e- density matrix GUGDM2:GUG2DM

$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)

$TRFDM2


2e- density back-transformation TRFDM2:TRF2DM

$TRFDM2 group (optional, relevant for -MCSCF- GRADIENT, IRC, OPTIMIZE, HESSIAN, or SADPOINT runs)

This group provides control over the transformation of the 2-particle density matrix from MO to AO basis. NDAR = 2000 LDAR = Length of direct access record (site dependent) NBOXMX= 200 NWORD = 0 Use all available memory or amount specified. CUTOFF= 1.0E-9 NPFLG = 0 NOMEM = 0 (default - choose method using least memory) 1 Transform DM2 in memory, sort out of memory. 2 External transformation and sort.

 

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