MANIFEST.in
README.md
requirements.txt
setup.py
pyxdh/__init__.py
pyxdh.egg-info/PKG-INFO
pyxdh.egg-info/SOURCES.txt
pyxdh.egg-info/dependency_links.txt
pyxdh.egg-info/requires.txt
pyxdh.egg-info/top_level.txt
pyxdh/DerivOnce/__init__.py
pyxdh/DerivOnce/deriv_once_mp2.py
pyxdh/DerivOnce/deriv_once_scf.py
pyxdh/DerivOnce/dipole_mp2.py
pyxdh/DerivOnce/dipole_scf.py
pyxdh/DerivOnce/grad_mp2.py
pyxdh/DerivOnce/grad_scf.py
pyxdh/DerivTwice/__init__.py
pyxdh/DerivTwice/deriv_twice_mp2.py
pyxdh/DerivTwice/deriv_twice_scf.py
pyxdh/DerivTwice/dipderiv_mp2.py
pyxdh/DerivTwice/dipderiv_scf.py
pyxdh/DerivTwice/hess_mp2.py
pyxdh/DerivTwice/hess_scf.py
pyxdh/DerivTwice/polar_mp2.py
pyxdh/DerivTwice/polar_scf.py
pyxdh/Utilities/__init__.py
pyxdh/Utilities/deriv_numerical.py
pyxdh/Utilities/formchk_interface.py
pyxdh/Utilities/grid_helper.py
pyxdh/Utilities/grid_iterator.py
pyxdh/Utilities/test_molecules.py
pyxdh/Utilities/timing.py
pyxdh/Validation/gaussian/H2O2-B2PLYP-freq.fchk
pyxdh/Validation/gaussian/H2O2-B2PLYP-freq.gjf
pyxdh/Validation/gaussian/H2O2-B3LYP-freq.fchk
pyxdh/Validation/gaussian/H2O2-B3LYP-freq.gjf
pyxdh/Validation/gaussian/H2O2-HF-freq.fchk
pyxdh/Validation/gaussian/H2O2-HF-freq.gjf
pyxdh/Validation/gaussian/H2O2-MP2-freq.fchk
pyxdh/Validation/gaussian/H2O2-MP2-freq.gjf
pyxdh/Validation/gaussian/H2O2-XYG3-force.fchk
pyxdh/Validation/gaussian/H2O2-XYG3-force.gjf
pyxdh/Validation/gaussian/H2O2-XYGJOS-force.fchk
pyxdh/Validation/gaussian/H2O2-XYGJOS-force.gjf
pyxdh/Validation/numerical_deriv/mp2_hessian_b2plyp.dat
pyxdh/Validation/numerical_deriv/mp2_hessian_b2plyp.py
pyxdh/Validation/numerical_deriv/ncdft_derivonce_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_derivonce_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_dipderiv_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_dipderiv_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_hessian_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_hessian_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_polarizability_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_polarizability_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/xdh_dipderiv_xyg3.dat
pyxdh/Validation/numerical_deriv/xdh_dipderiv_xyg3.py
pyxdh/Validation/numerical_deriv/xdh_hessian_xyg3.dat
pyxdh/Validation/numerical_deriv/xdh_hessian_xyg3.py
pyxdh/Validation/numerical_deriv/xdh_polarizability_xyg3.dat
pyxdh/Validation/numerical_deriv/xdh_polarizability_xyg3.py