Example: OH- SCC¶
#!/bin/sh
$AMSBIN/ams << eor
Task SinglePoint
Properties
Gradients True
End
System
Atoms
H 0.000000 0.000000 0.000000
O 0.8 0.000000 0.000000
End
Charge -1
End
Engine DFTB
Model SCC-DFTB
ResourcesDir Dresden
DispersionCorrection Auto
EndEngine
eor