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

Download Benzene_dimer_tshaped.run

#! /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.

$ADFBIN/adf <<eor
 Title Calculate the optimum structure of a dibenzene molecule and dispersion 
 Atoms
   C 0.000000 0.000000 1.059035
   C 0.000000 -1.206008 1.757674
   C 0.000000 -1.207177 3.151591
   C 0.000000 0.000000 3.848575
   C 0.000000 1.207177 3.151591
   C 0.000000 1.206008 1.757674
   H 0.000000 0.000000 -0.021580
   H 0.000000 -2.141639 1.214422
   H 0.000000 -2.143566 3.692995
   H 0.000000 0.000000 4.930150
   H 0.000000 2.143566 3.692995
   H 0.000000 2.141639 1.214422
   C -1.394063 0.000000 -2.454152
   C -0.697047 1.207238 -2.454628
   C 0.697047 1.207238 -2.454628
   C 1.394063 0.000000 -2.454152
   C 0.697047 -1.207238 -2.454628
   C -0.697047 -1.207238 -2.454628
   H -2.475399 0.000000 -2.450322
   H -1.238232 2.143565 -2.453676
   H 1.238232 2.143565 -2.453676
   H 2.475399 0.000000 -2.450322
   H 1.238232 -2.143565 -2.453676
   H -1.238232 -2.143565 -2.453676
 end 
 Basis
   type TZP
 End
 XC
   GGA PBE
   dispersion uff
 END
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$ADFBIN/densf <<eor
 Grid Medium
 End
 NCI BOTH
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