Example: Geometry Optimization: H2OΒΆ
#!/bin/sh
"$AMSBIN/ams" <<eor
Task GeometryOptimization
System
Atoms
O 0.0 0.0 0.0
H 1.0 0.0 0.0
H 0.0 0.0 1.0
End
End
Properties
NormalModes Yes
End
Engine ADF
Symmetry NoSym
basis
Type DZP
CreateOutput Yes
End
EndEngine
eor