LICENSE
MANIFEST.in
README.rst
requirements.txt
setup.py
orbkit/__init__.py
orbkit/__main__.py
orbkit/analytical_integrals.py
orbkit/atomic_populations.py
orbkit/c_grid-based.c
orbkit/c_non-grid-based.c
orbkit/c_support.c
orbkit/core.py
orbkit/cy_core.pyx
orbkit/cy_grid.pyx
orbkit/cy_overlap.pyx
orbkit/display.py
orbkit/extras.py
orbkit/grid.py
orbkit/main.py
orbkit/omp_functions.py
orbkit/options.py
orbkit/orbitals.py
orbkit/qcinfo.py
orbkit/tools.py
orbkit/units.py
orbkit.egg-info/PKG-INFO
orbkit.egg-info/SOURCES.txt
orbkit.egg-info/dependency_links.txt
orbkit.egg-info/entry_points.txt
orbkit.egg-info/requires.txt
orbkit.egg-info/top_level.txt
orbkit/detci/__init__.py
orbkit/detci/ci_core.py
orbkit/detci/cy_ci.pyx
orbkit/detci/cy_occ_check.pyx
orbkit/detci/occ_check.py
orbkit/detci/reduced_density.py
orbkit/detci/ci_read/__init__.py
orbkit/detci/ci_read/gamess.py
orbkit/detci/ci_read/gaussian.py
orbkit/detci/ci_read/high_level.py
orbkit/detci/ci_read/molpro.py
orbkit/detci/ci_read/psi4.py
orbkit/detci/ci_read/tmol.py
orbkit/detci/ci_read/tools.py
orbkit/libcint_interface/__init__.py
orbkit/libcint_interface/ao_integrals.py
orbkit/libcint_interface/cy_mo_integrals.pyx
orbkit/libcint_interface/fcidump_generator.py
orbkit/libcint_interface/mo_integrals.py
orbkit/libcint_interface/symmetry.py
orbkit/output/__init__.py
orbkit/output/amira.py
orbkit/output/cube.py
orbkit/output/hdf5.py
orbkit/output/high_level.py
orbkit/output/hx_network_draft.py
orbkit/output/mayavi_interface.py
orbkit/output/native.py
orbkit/output/pdb.py
orbkit/output/tools.py
orbkit/output/vmd.py
orbkit/output/vmd_network_draft.py
orbkit/output/xyz.py
orbkit/read/__init__.py
orbkit/read/aomix.py
orbkit/read/cclib_parser.py
orbkit/read/gamess.py
orbkit/read/gaussian_fchk.py
orbkit/read/gaussian_log.py
orbkit/read/high_level.py
orbkit/read/molden.py
orbkit/read/multiple_files.py
orbkit/read/native.py
orbkit/read/tar.py
orbkit/read/tools.py
orbkit/read/wfn.py
orbkit/read/wfx.py
orbkit/supporting_data/Atomic_Weights_NIST.html
orbkit/supporting_data/__init__.py
orbkit/test/__init__.py
orbkit/test/tools.py
orbkit/test/units.py
orbkit/test/analytical_properties/analytical_integral_norm.py
orbkit/test/analytical_properties/dipole.py
orbkit/test/detci/h3+.py
orbkit/test/detci/refdata_h3+.npz
orbkit/test/detci/read/detci_readers.py
orbkit/test/detci/read/outputs_for_testing/h2o.out
orbkit/test/detci/read/outputs_for_testing/h3+_fci_cc-pVTZ.out
orbkit/test/detci/read/outputs_for_testing/h3+_fci_cc-pVTZ.out.default.molden
orbkit/test/detci/read/outputs_for_testing/lih.out
orbkit/test/detci/read/outputs_for_testing/lih.out.tar.gz
orbkit/test/grid_based/cube_files.py
orbkit/test/grid_based/refdata_rho_compute.npz
orbkit/test/grid_based/rho_compute.py
orbkit/test/libcint_interface/FCIDUMP_N2
orbkit/test/libcint_interface/FCIDUMP_N2_c2v
orbkit/test/libcint_interface/libcint_basic.py
orbkit/test/libcint_interface/libcint_n2.py
orbkit/test/libcint_interface/nh3.npz
orbkit/test/native_io/io_hdf5.py
orbkit/test/native_io/io_numpy.py
orbkit/test/outputs_for_testing/NaCl_molden_files.tar.gz
orbkit/test/outputs_for_testing/gamess/formaldehyde.log
orbkit/test/outputs_for_testing/gamess/water_gamess-us.wfn
orbkit/test/outputs_for_testing/gaussian/cubegen.sh
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_cart.fchk
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_cart.inp
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_cart.inp.log
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph.cube
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph.fchk
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph.inp
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph.inp.log
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph_grad.cube
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph_laplace.cube
orbkit/test/outputs_for_testing/gaussian/h2o_rhf_sph_mo.cube
orbkit/test/outputs_for_testing/gaussian/h2o_uhf_cart.fchk
orbkit/test/outputs_for_testing/gaussian/h2o_uhf_cart.inp
orbkit/test/outputs_for_testing/gaussian/h2o_uhf_cart.inp.log
orbkit/test/outputs_for_testing/gaussian/h2o_uhf_sph.fchk
orbkit/test/outputs_for_testing/gaussian/h2o_uhf_sph.inp
orbkit/test/outputs_for_testing/gaussian/h2o_uhf_sph.inp.log
orbkit/test/outputs_for_testing/molpro/h2o_rhf_cart.inp
orbkit/test/outputs_for_testing/molpro/h2o_rhf_cart.molden
orbkit/test/outputs_for_testing/molpro/h2o_rhf_sph.inp
orbkit/test/outputs_for_testing/molpro/h2o_rhf_sph.molden
orbkit/test/outputs_for_testing/molpro/h2o_uhf_cart.inp
orbkit/test/outputs_for_testing/molpro/h2o_uhf_cart.molden
orbkit/test/outputs_for_testing/molpro/h2o_uhf_sph.inp
orbkit/test/outputs_for_testing/molpro/h2o_uhf_sph.molden
orbkit/test/outputs_for_testing/molpro/n2.mold
orbkit/test/outputs_for_testing/molpro/n2_c2v.mold
orbkit/test/outputs_for_testing/molpro/nh3.mold
orbkit/test/outputs_for_testing/orca/1.wfx
orbkit/test/outputs_for_testing/psi4/lih_cis_aug-cc-pVTZ.in
orbkit/test/outputs_for_testing/psi4/lih_cis_aug-cc-pVTZ.out
orbkit/test/outputs_for_testing/psi4/lih_cis_aug-cc-pVTZ.out.default.molden
orbkit/test/outputs_for_testing/turbomole/h2o_rhf_cart/aomix.in
orbkit/test/outputs_for_testing/turbomole/h2o_rhf_sph/aomix.in
orbkit/test/outputs_for_testing/turbomole/h2o_uhf_cart/aomix.in
orbkit/test/outputs_for_testing/turbomole/h2o_uhf_sph/aomix.in
orbkit/test/qcinfo/mo_select.py
orbkit/test/qcinfo/mo_spec.py
orbkit/test/read/find_filetype.py
orbkit/test/read/individual_readers.py
orbkit/test/read/read_multiple_input_files.py
orbkit/test/read/refdata_read_multiple_files.npz