# Example: Properties at nuclei¶

Download PropertiesAtNuclei.run

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.

\$ADFBIN/band << EOF
DefaultsConvention pre2014

Title O2

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

unrestricted

Accuracy 6

UNITS
length Angstrom
angle Degree
END

Atoms
O   0.000  0.000  0.000
O   0.000  0.000  1.208
end

BasisDefaults
BasisType DZ
Core None
End

XC
gga always pbe
END

end input
EOF