calculate potential energy of atoms

 start oh-dat

 echo

 geometry

   zmat

     o

     h 1 r1

   variables

     # Substitute different values to change the bond distance

     # and calculate energies for your potential energy surface.

     r1 10.0

   end

 end

 basis

   * library aug-cc-pvdz

 end

 dft

   odft

   # Oxygen atom is a triplet and Hydrogen atom is a doublet

   # What do you want your O-H system to be? Is it a doublet or a quartet?

   # I have selected a quartet here.

   mult 4

   xc pbe96

 end

 # What about long range interactions such as dispersion (regular DFT 

 # does not describe that well)?

 # Is that important for your problem?

 task dft