.coveralls.yml
.travis.yml
LICENSE
README.md
requirements.txt
setup.py
docs/Makefile
docs/advanced.rst
docs/api.rst
docs/conf.py
docs/errors.rst
docs/index.rst
docs/installation.rst
docs/introduction.rst
docs/starting.rst
docs/symmetry.rst
docs/troubleshooting.rst
docs/tutorial.rst
examples/advanced_symmetry.py
examples/basis2.py
examples/classify_orbitals.py
examples/custom_basis.py
examples/diabatization_cis.py
examples/diabatization_old.py
examples/diabatization_rasci.py
examples/excited_states_rasci.py
examples/excited_states_tddft.py
examples/frequencies_simple.py
examples/optimization.py
examples/rasci_srdft.py
examples/rasci_symmetry.py
examples/remote_calculation.py
examples/simple_calculation.py
examples/simple_remote.py
examples/soc_rasci_cis.py
examples/solvent_pcm.py
examples/transition_state_irc.py
pyqchem/__init__.py
pyqchem/basis.py
pyqchem/cache.py
pyqchem/errors.py
pyqchem/file_io.py
pyqchem/order_states.py
pyqchem/plots.py
pyqchem/qc_input.py
pyqchem/qchem_core.py
pyqchem/structure.py
pyqchem/symmetry.py
pyqchem/test.py
pyqchem/units.py
pyqchem/utils.py
pyqchem.egg-info/PKG-INFO
pyqchem.egg-info/SOURCES.txt
pyqchem.egg-info/dependency_links.txt
pyqchem.egg-info/requires.txt
pyqchem.egg-info/top_level.txt
pyqchem/parsers/__init__.py
pyqchem/parsers/basic.py
pyqchem/parsers/parser_cis.py
pyqchem/parsers/parser_diabatic.py
pyqchem/parsers/parser_diabatic_general.py
pyqchem/parsers/parser_fchk.py
pyqchem/parsers/parser_frequencies.py
pyqchem/parsers/parser_irc.py
pyqchem/parsers/parser_optimization.py
pyqchem/parsers/parser_rasci.py
pyqchem/parsers/parser_rasci_basic.py
pyqchem/parsers/common/__init__.py
pyqchem/tools/__init__.py
pyqchem/tools/geometry.py
scripts/atoms_test.py
scripts/molecules.py
scripts/nato_analysis.py
scripts/normal_modes.py
scripts/plot_diabatic_1d.py
scripts/plot_diabatic_1d_general.py
scripts/plot_diabatic_3d.py
scripts/plot_diabatic_3d_general.py
scripts/point.py
scripts/test_output.py
scripts/test_soc.py
scripts/test_soc_2.py
scripts/test_soc_3.py
scripts/test_soc_4.py
scripts/test_soc_4b.py
scripts/benzo/soc_benzo_1.py
scripts/benzo/soc_benzo_2.py
scripts/naphtalene/naphatalene_diabatic.py
scripts/naphtalene/naphatalene_properties.py
tests/Eth00_ras22.yaml
tests/Eth00_ras44.yaml
tests/Eth00_ras66.yaml
tests/Eth90_ras22.yaml
tests/Eth90_ras44.yaml
tests/Eth90_ras66.yaml
tests/EthDist_ras22.yaml
tests/EthDist_ras44.yaml
tests/EthDist_ras66.yaml
tests/HydrogenTest_rasci.yaml
tests/HydrogenTest_srdft.yaml
tests/WaterTest_rasci.yaml
tests/WaterTest_srdft.yaml
tests/rasci_david.py
tests/rasci_test.py
tests/test_data.db
tests/test_data_py2.pkl
tests/test_data_py3.pkl