#!/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