"""
Calculates the Boron atom using DFT.
"""
from PyQuante import SCF, Molecule, dft, Atom
B = Molecule('Boron',[(5, (0,0,0))])
B.multiplicity = 2
E, eigs, orbitals = dft.dft(B)
print "total energy:", E
print "KS energies:", eigs
"""
Calculates the Radon atom using HF.
"""
import logging
from PyQuante import SCF, Molecule, dft, Atom
from basis_rn_ano import basis_data
logging.basicConfig(level=logging.DEBUG)
R = Molecule('Radon',[(86, (0,0,0))])
R.multiplicity = 1
hf = SCF(R, method="HF", basis="6-31G**", basis_data=basis_data)
hf.iterate()
# print some info:
print "HF Results: energy =", hf.energy
print "orbital energies:", hf.solver.orbe
