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

Download Benzene_dimer_tshaped.run

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 QZ4P
End
XC
  GGA PBE
  dispersion uff
END
End Input
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