Example: GO formaldehyde SCC¶
Download GO_formaldehyde_SCC.run
#!/bin/sh
$AMSBIN/ams << eor
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=1.0e-5
End
System
Atoms [Bohr]
C 0.0 0.0 -1.00
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
Model SCC-DFTB
ResourcesDir Dresden
SCC
Converge charge=1.0e-8
End
DispersionCorrection UFF
EndEngine
eor