Example: DFT-ulg Dispersion Correction: Benzene dimer T-shaped¶

#! /bin/sh


# The universal correction of density functional theory to include London
# dispersion (DFT-ulg) is used, which is related to UFF. This is yet another MM
# dispersion correction. The example is for the T-shaped benzene dimer.

$AMSBIN/ams <<eor
 Task SinglePoint
 System
   Atoms
      C  0.000000  0.000000  1.059035
      C  0.000000 -1.206008  1.757674
      C  0.000000 -1.207177  3.151591
      C  0.000000  0.000000  3.848575
      C  0.000000  1.207177  3.151591
      C  0.000000  1.206008  1.757674
      H  0.000000  0.000000 -0.021580
      H  0.000000 -2.141639  1.214422
      H  0.000000 -2.143566  3.692995
      H  0.000000  0.000000  4.930150
      H  0.000000  2.143566  3.692995
      H  0.000000  2.141639  1.214422
      C -1.394063  0.000000 -2.454152
      C -0.697047  1.207238 -2.454628
      C  0.697047  1.207238 -2.454628
      C  1.394063  0.000000 -2.454152
      C  0.697047 -1.207238 -2.454628
      C -0.697047 -1.207238 -2.454628
      H -2.475399  0.000000 -2.450322
      H -1.238232  2.143565 -2.453676
      H  1.238232  2.143565 -2.453676
      H  2.475399  0.000000 -2.450322
      H  1.238232 -2.143565 -2.453676
      H -1.238232 -2.143565 -2.453676
   end 
 end 
 Engine ADF 
   Title Calculate the optimum structure of a dibenzene molecule and dispersion 
   basis
      type TZP
      CreateOutput Yes
   End
   XC
      GGA PBE
      dispersion uff
   End
 EndEngine
eor

$AMSBIN/densf <<eor
 adffile ams.results/adf.rkf
 Grid Medium
 End
 NCI BOTH
eor