Example: Density-Dependent Dispersion Correction (dDsC): CH4-dimer¶
Download methane_dimer_dispersion.run
#! /bin/sh
# The density-dependent dispersion energy correction, dDsC, by S.N. Steinmann
# and C. Corminboeuf, is used to calculate interactions between non-overlapping
# densities, which standard density functional approximations cannot accurately
# describe. The example is for the methane dimer.
# The 'debug dispersion' is included such that in the output one can find more
# details on the exact parameters that are used.
$ADFBIN/adf <<eor
TITLE methane-dimer non-relativistic
debug dispersion
ATOMS
C -0.000959 0.000775 1.853082
H -0.747186 0.712608 1.489389
H 0.987865 0.294742 1.490258
H -0.241511 -0.998876 1.480724
H -0.002970 -0.005330 2.946903
C 0.000962 -0.000776 -1.853082
H 0.004264 0.004684 -2.946903
H -0.989749 -0.289559 -1.491241
H 0.743184 -0.716138 -1.488107
H 0.246099 0.997870 -1.481022
End
Basis
Type TZP
End
NumericalQuality good
XC
GGA Becke LYP
Dispersion DDsC
End
Geometry
End
eprint
geostep Energy GradientTerms Gradients Upd
end
symmetry nosym
eor
mv TAPE21 Methane2_nonrel.t21
rm logfile