Example: r2SCAN-3c
******************

"Download r2SCAN-3c.run"

   #!/bin/sh

   # r2SCAN-3c example

   # To use r2SCAN-3c in ADF one needs the r2SCAN functional icw a predefined basis set (mTZ2P),
   # D4-dispersion and a geometrical counterpoise (gCP) correction.
   # r2SCAN-3c also needs relativistic effects to be included, 
   # which are included by default in ADF, and (at least) a numericalquality GOOD.

   # The usage of metagga r2scan-3c in the XC block automatically includes the correct
   # D4 dispersion and gCP correction. It is in fact the same as using
   # XC
   #   gcp stor2scan3c
   #   libxc r2scan
   #   Dispersion Grimme4 s6=1.0 s8=0.0 s9=1.53 a1=0.42 a2=5.65 g_a=2.0 g_c=1.0
   # end
   # Note that LibXC is used to calculate the r2SCAN part of r2SCAN-3c.

   $AMSBIN/ams << eor
   System
     GeometryFile $AMSHOME/examples/adf/r2SCAN-3c/struc.xyz
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type mTZ2P
     end
     xc
       metagga r2scan-3c
     end
     numericalquality good
   EndEngine
   eor
