$NEB group (relevant for RUNTYP=NEBPATH)
 
Find a reaction path for specific reactant and product.  Multiple transition sta
 
The coordinates of the reactant are given by $DATA.
The coordinates of the product should be given by $DATAPD.
The atom order should be same in both reactant and product.
The product should be aligned as close to the reactant as possible. Otherwise, s
The molecular orientation is very important to obtain a reasonable reaction path
 
Basically, molecular symmetry cannot be used. However, if a reaction path has sy
MAXCYC is set to 500 as a default, but, generally speaking, the convergence is c
 
Caution: keywords can have only 6 characters.
 
NBEADS = number of beads along the NEB path (default=15, maximum number of beads
 
untcrd = unit for the coorindates given in $DATAPD and $DATAVI group
       = angs (default)
       = bohr
 
MAXCYC = maximum number of cycles for geometry optimization along the path perpe
       = 500 (default)
 
OPTTOL = tolerance for the gradient RMS perpendicular to the reaction path (unit
       = 0.001D+00 (default)
 
QUCKDT = distance displaced from each bead along the path perpendicular to the r
       = 0.2D+00 (default)
 
SPFORC = force constant for a spring between two adjacent beads (unit=hartree/bo
       = 0.5D+00 (default)
 
VIAPNT = a via-point structure along the reaction path.  The coordinates are giv
       = .false. (default=)
 
RESTRT = restart option. See $BEADSX
       = .false. (default)
 
iSTART = number of cycles in the previous calculation (default=0)
       = 0 (default)
 
OPTMZR = method of a geometrical structure at each bead
       = quick-min (default)
       = DIISBFGS
 
$DATAPD = the coordinates of the product
        = atom name, atomic number, x-coordinate, y-coordinate, z-coordinate
 
There should be an entry for all atoms, even if a molecular symmetry exists.
 
$DATAVI = the coordinates of the via-point structure (optional)
        = atom name, atomic number, x-coordinate, y-coordinate, z-coordinate
 
There should be an entry for all atoms, even if a molecular symmetry exists.
 
For tests examples please see $GMS_DIR/tests/neb
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