Example: Frequencies H2O¶
#! /bin/sh
$AMSBIN/ams << eor
Task SinglePoint
Properties
NormalModes true
End
System
Atoms [Bohr]
O 0.00000000 0.14614781 0.00000000
H -1.41662694 -1.01221540 0.00000000
H 1.41662694 -1.01221540 0.00000000
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir Dresden
Repulsion
forcePolynomial true
End
DispersionCorrection Auto
EndEngine
eor