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MANIFEST
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LICENSE
MANIFEST.in
README
setup.cfg
setup.py
Doc/output.html
Doc/pyquante.html
Doc/userguide.html
PyQuante/AnalyticDerivatives.py
PyQuante/Atom.py
PyQuante/AtomicGrid.py
PyQuante/Bunch.py
PyQuante/CGBF.py
PyQuante/CI.py
PyQuante/Constants.py
PyQuante/Convergence.py
PyQuante/DFunctionals.py
PyQuante/DFunctionalsOld.py
PyQuante/DMP.py
PyQuante/Dynamics.py
PyQuante/EN2.py
PyQuante/Element.py
PyQuante/GridPoint.py
PyQuante/HFGF.py
PyQuante/Ints.py
PyQuante/LA2.py
PyQuante/Lebedev.py
PyQuante/Legendre.py
PyQuante/MINDO3.py
PyQuante/MINDO3_Parameters.py
PyQuante/MP.py
PyQuante/Minimizers.py
PyQuante/MolecularGrid.py
PyQuante/Molecule.py
PyQuante/NEB.py
PyQuante/NumWrap.py
PyQuante/OEP.py
PyQuante/PGBF.py
PyQuante/PyQuante2.py
PyQuante/Slater.py
PyQuante/Solvers.py
PyQuante/ThomasFermi.py
PyQuante/Util.py
PyQuante/Wavefunction.py
PyQuante/__init__.py
PyQuante/dft.py
PyQuante/fermi_dirac.py
PyQuante/force.py
PyQuante/hartree_fock.py
PyQuante/hgp.py
PyQuante/leapfrog.py
PyQuante/optimize.py
PyQuante/pressure.py
PyQuante/pyints.py
PyQuante/qmmd.py
PyQuante/rohf.py
PyQuante/rys.py
PyQuante/Basis/Tools.py
PyQuante/Basis/__init__.py
PyQuante/Basis/ccpvdz.py
PyQuante/Basis/ccpvtz.py
PyQuante/Basis/dzvp.py
PyQuante/Basis/lacvp.py
PyQuante/Basis/p321.py
PyQuante/Basis/p6311pp_2d_2p.py
PyQuante/Basis/p6311pp_3d_3p.py
PyQuante/Basis/p6311pp_3df_3pd.py
PyQuante/Basis/p6311ss.py
PyQuante/Basis/p631ppss.py
PyQuante/Basis/p631ss.py
PyQuante/Basis/sto3g.py
PyQuante/Basis/sto6g.py
PyQuante/IO/Cube.py
PyQuante/IO/Jaguar.py
PyQuante/IO/Matlab.py
PyQuante/IO/Molf.py
PyQuante/IO/XYZ.py
PyQuante/IO/__init__.py
Src/chgp.c
Src/chgp.h
Src/cints.c
Src/cints.h
Src/crys.c
Src/crys.h
Tests/TessSweet.py
Tests/UnitSweet.py
Tests/analtic_forcetest.py
Tests/be_oep.py
Tests/ch4_mp2.py
Tests/cpbe_test.py
Tests/dens_grad_test.py
Tests/func_deriv_check.py
Tests/gamess_uk_atoms.py
Tests/h2.py
Tests/h2_cis.py
Tests/h2_dft.py
Tests/h2_dissoc_dft.py
Tests/h2_ft_dft.py
Tests/h2_ft_hf.py
Tests/h2_mp2.py
Tests/h2o.py
Tests/h2o_dft.py
Tests/h2o_mindo.py
Tests/h_dft.py
Tests/he.py
Tests/he_dft.py
Tests/he_mp2.py
Tests/integrals.py
Tests/li_dft.py
Tests/li_ft_dft.py
Tests/lih_dft.py
Tests/lih_dissoc_dft.py
Tests/lih_mp2.py
Tests/ne.py
Tests/no_dft.py
Tests/no_uhf.py
Tests/numerical_forcetest.py
Tests/numpy_tests.py
Tests/oh_mindo.py
Tests/ohm.py
Tests/pople_family_atoms.py
Tests/runalltests.py
Tests/sciunittest.py
Tests/test_cint.py
Tests/test_en2.py
Tests/test_exx.py
Tests/test_funcs.py