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$MGC group (note: requires RUNTYP=GRADIENT)
This group requests the Mean Gradient Charge calculation.
You can calculate MGC charges or pointwise gradient
charges.
MGCHRG specifies the MGC calculation.
You can specify .TRUE. to activate
MGC routine. Default is .FALSE.
NPOINT specifies pointwise Gradient Charge
calculations. If NPOINT.gt.0, then
pointwise Gradient Charges will be
calculated rather than MGC. Default
is 0. If NPOINT.gt.0, user should
provide the corresponding positions
of unit probe using CP.
CP specifies the positions of unit
probe. So CP is an array of positions.
MGC does not support molecular symmetry, so use NOSYM=1 in
$CONTRL to turn symmetry off.
See: C. H. Choi, Chem.Phys.Lett. 524, 107-111 (2012).
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generated on 7/7/2017