Example: Simple geometry optimizationΒΆ
Download GO_formaldehyde_noSCC.run
#!/bin/sh
$AMSBIN/ams << EOF
Task GeometryOptimization
System
Atoms [Bohr]
C 0.0 0.0 -1.0
O 0.0 0.0 1.247
H 0.0 -1.738 -2.097
H 0.0 1.738 -2.097
End
End
Engine DFTB
ResourcesDir Dresden
Model DFTB0
DispersionCorrection Auto
EndEngine
EOF