energy of water, using converged GGA orbitals and
densities to evaluate the meta-GGA energy functional,
and also highlights some of
the print features in the DFT module:
<PRE>
title "WATER 6-311G* meta-GGA X with PBE orbitals"
echo
geometry units angstroms
  O       0.0  0.0  0.0
  H       0.0  0.0  1.0
  H       0.0  1.0  0.0
end

basis
  H library 6-311G*
  O library 6-311G*
end
 
dft
 print  kinetic_energy
 xc xpbe96 cpbe96
 decomp
end
task dft optimize


dft
 iterations 1
 xc xpkzb99
 decomp
 print  qua