Let's compare the results of the water/HF calculations to the results from DFT. We can run a DFT calculation on the same molecule by running the commands
>>>
from PyQuante.dft
import dft
>>> en,orbe,orbs
= dft(h2)
This will produce an energy of -1.1353 hartrees. Again, the 6-31G** basis set is used by default. In DFT calculations, the functional defaults to SVWN (LDA). To use a different functional, you can type
>>> en,orbe,orbs
= dft(h2,functional='BLYP')
which will produce an energy of -1.1665 hartrees.