""" 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