Example: Orbital dependent spin-polarized CH¶
#!/bin/sh
$AMSBIN/ams << eor
Task SinglePoint
Properties
Gradients True
End
System
Atoms
H -0.500000 0.000000 0.000000
C 0.5 0.000000 0.000000
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
Iterations 100
Converge charge=1e-7
OrbitalDependent Yes
Unrestricted Yes
End
UnpairedElectrons 3
EndEngine
eor