Example: Properties at nuclei¶

#!/bin/sh

# One can obtain the values of some properties near the nucleus. (see
# PropertiesAtNuclei)

# Note: Instead of calculating the properties at a point in space an average is
# taken over a tiny sphere around this point.

$AMSBIN/ams <<eor

Task SinglePoint 

System
   Atoms 
      O   0.000  0.000  0.000
      O   0.000  0.000  1.208
   end
End

Engine Band 
   Title Properties at nuclei for O2

   Unrestricted Yes

   PropertiesAtNuclei
      vxc[rho(fit)]
      rho(fit)
      rho
      v(coulomb)
      rho(deformation/fit)
      rho(deformation/scf)
   End

   Basis
      Type DZ
      Core None
   End

   Relativity Level=None

   XC
      gga always pbe
   END
EndEngine
eor