#! /bin/sh
# AMS is capable of performing linear transits
# Here multiple coordinate descriptors are combined.
# This combines the individual coordinates into one compound coordinate,
# i.e. all coordinates will transit together through their respective ranges.
$AMSBIN/ams <<eor
System
atoms
O 0.000000 0.000000 0.000000
H 0.000000 -0.689440 -0.578509
H 0.000000 0.689440 -0.578509
end
end
Task PESSCAN
PESScan
ScanCoordinate
nPoints 4
distance 1 2 0.8 1.5
angle 2 1 3 100.0 120.0
End
End
GeometryOptimization
Convergence
gradients 0.0001
End
End
Engine ADF
Basis
Type DZP
End
EndEngine
eor