#! /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