Here's an example of running a simple restricted Hartree-Fock (RHF) calculation on the hydrogen molecule
>>>
from PyQuante.hartree_fock
import rhf
>>> from PyQuante.Molecule
import Molecule
>>> h2 = Molecule('h2',[(1,(0,0,0)),(1,(1.4,0,0))])
>>> en,orbe,orbs
= rhf(h2)
>>> print "HF Energy
= ",en
Since no basis set is used, the program defaults to 6-31G**. At this geometry (R=1.4 bohr) this should produce an energy of -1.1313 hartrees.