Example: DFTB3 dispersion periodic¶

#! /bin/sh

echo "DFTB3 + UFF"

AMS_JOBNAME=UFF $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
   StressTensor True
End

System
    Atoms
       C  0.0 0.0 0.0
       C  0.0 0.0 -3.355
       C  1.23 0.7101408312 0.0
       C -1.23 -0.7101408311 -3.355
    End
    Lattice
       2.46 0.000000 0
       1.23 2.130422493 0
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
   DispersionCorrection UFF
   KSpace
     Type Symmetric
     Symmetric KInteg=5
   End
EndEngine

eor


echo "DFTB3 + ULG"

AMS_JOBNAME=ULG $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
   StressTensor True
End

System
    Atoms
       C  0.0 0.0 0.0
       C  0.0 0.0 -3.355
       C  1.23 0.7101408312 0.0
       C -1.23 -0.7101408311 -3.355
    End
    Lattice
       2.46 0.000000 0
       1.23 2.130422493 0
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
   DispersionCorrection ULG
   KSpace
     Type Symmetric
     Symmetric KInteg=5
   End
EndEngine

eor


echo "DFTB3 + D2"

AMS_JOBNAME=D2 $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
   StressTensor True
End

System
    Atoms
       C  0.0 0.0 0.0
       C  0.0 0.0 -3.355
       C  1.23 0.7101408312 0.0
       C -1.23 -0.7101408311 -3.355
    End
    Lattice
       2.46 0.000000 0
       1.23 2.130422493 0
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
   DispersionCorrection D2
   KSpace
     Type Symmetric
     Symmetric KInteg=5
   End
EndEngine

eor


echo "DFTB3 + D3-BJ"

AMS_JOBNAME=D3 $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
   StressTensor True
End

System
    Atoms
       C  0.0 0.0 0.0
       C  0.0 0.0 -3.355
       C  1.23 0.7101408312 0.0
       C -1.23 -0.7101408311 -3.355
    End
    Lattice
       2.46 0.000000 0
       1.23 2.130422493 0
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
   DispersionCorrection D3-BJ
   KSpace
     Type Symmetric
     Symmetric KInteg=5
   End
EndEngine

eor


echo "DFTB3 + D4"

AMS_JOBNAME=D4 $AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
   StressTensor True
End

System
    Atoms
       C  0.0 0.0 0.0
       C  0.0 0.0 -3.355
       C  1.23 0.7101408312 0.0
       C -1.23 -0.7101408311 -3.355
    End
    Lattice
       2.46 0.000000 0
       1.23 2.130422493 0
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/3ob-3-1
   DispersionCorrection D4
   KSpace
     Type Symmetric
     Symmetric KInteg=5
   End
EndEngine

eor