$DERIV group (optional for numerical derivatives)
This group sets options for numerical gradients. Do
not confuse with $FORCE ($FORCE is for second derivatives).
Note that numerical gradients for FMO cannot use GDDI
(the only option is to use DDI) whereas non-FMO runs can
use GDDI).
VIBSIZ = Displacement size (in bohr). If negative, do
not transform coordinates projecting out
translations+rotations; use Cartesian
coordiantes and no symmetry for offsets.
Otherwise, if positive, project out T+R and
use symmetry. For PBC, use a negative VIBSIZ.
Default=0.01
NVIB = 1 or 2, the number of offsets per coordinate,
similar to NVIB in $FORCE.
Default=2
STRESS = a logical flag; if set, then the numerical
gradient is computed with respect to cell
parameters (defining a stress tensor) in PBC.
Currently, only DFTB/PBC uses STRESS.
Default=false
27 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.