LICENSE
README.md
pyproject.toml
kinbot/__init__.py
kinbot/bfgs.py
kinbot/bond_combinations.py
kinbot/cheminfo.py
kinbot/config_log.py
kinbot/conformers.py
kinbot/constants.py
kinbot/exceptions.py
kinbot/find_motif.py
kinbot/frequencies.py
kinbot/geometry.py
kinbot/hindered_rotors.py
kinbot/irc.py
kinbot/kb.py
kinbot/license_message.py
kinbot/mesmer.py
kinbot/mess.py
kinbot/modify_geom.py
kinbot/molpro.py
kinbot/optimize.py
kinbot/orca.py
kinbot/parameters.py
kinbot/pes.py
kinbot/postprocess.py
kinbot/qc.py
kinbot/reac_General.py
kinbot/reac_family.py
kinbot/reaction_finder.py
kinbot/reaction_finder_bimol.py
kinbot/reaction_generator.py
kinbot/reader_gauss.py
kinbot/reader_qchem.py
kinbot/stationary_pt.py
kinbot/symmetry.py
kinbot/thread_kinbot.py
kinbot/uncertaintyAnalysis.py
kinbot/utils.py
kinbot/zmatrix.py
kinbot.egg-info/PKG-INFO
kinbot.egg-info/SOURCES.txt
kinbot.egg-info/dependency_links.txt
kinbot.egg-info/entry_points.txt
kinbot.egg-info/requires.txt
kinbot.egg-info/top_level.txt
kinbot/ase_modules/__init__.py
kinbot/ase_modules/constraints.py
kinbot/ase_modules/calculators/__init__.py
kinbot/ase_modules/calculators/gaussian.py
kinbot/ase_modules/calculators/qchem.py
kinbot/ase_modules/io/__init__.py
kinbot/ase_modules/io/formats.py
kinbot/ase_modules/io/gaussian.py
kinbot/ase_modules/io/zmatrix.py
kinbot/reactions/__init__.py
kinbot/reactions/reac_12_shift_S_F.py
kinbot/reactions/reac_12_shift_S_R.py
kinbot/reactions/reac_Cyclic_Ether_Formation.py
kinbot/reactions/reac_Diels_alder_addition.py
kinbot/reactions/reac_HO2_Elimination_from_PeroxyRadical.py
kinbot/reactions/reac_Intra_Diels_alder_R.py
kinbot/reactions/reac_Intra_RH_Add_Endocyclic_F.py
kinbot/reactions/reac_Intra_RH_Add_Endocyclic_R.py
kinbot/reactions/reac_Intra_RH_Add_Exocyclic_F.py
kinbot/reactions/reac_Intra_RH_Add_Exocyclic_R.py
kinbot/reactions/reac_Intra_R_Add_Endocyclic_F.py
kinbot/reactions/reac_Intra_R_Add_ExoTetCyclic_F.py
kinbot/reactions/reac_Intra_R_Add_Exocyclic_F.py
kinbot/reactions/reac_Intra_disproportionation_F.py
kinbot/reactions/reac_Intra_disproportionation_R.py
kinbot/reactions/reac_Korcek_step2.py
kinbot/reactions/reac_Korcek_step2_even.py
kinbot/reactions/reac_Korcek_step2_odd.py
kinbot/reactions/reac_R_Addition_COm3_R.py
kinbot/reactions/reac_R_Addition_CSm_R.py
kinbot/reactions/reac_R_Addition_MultipleBond.py
kinbot/reactions/reac_Retro_Ene.py
kinbot/reactions/reac_abstraction.py
kinbot/reactions/reac_barrierless_saddle.py
kinbot/reactions/reac_beta_delta.py
kinbot/reactions/reac_birad_recombination_F.py
kinbot/reactions/reac_birad_recombination_R.py
kinbot/reactions/reac_combinatorial.py
kinbot/reactions/reac_cpd_H_migration.py
kinbot/reactions/reac_h2_elim.py
kinbot/reactions/reac_homolytic_scission.py
kinbot/reactions/reac_intra_H_migration.py
kinbot/reactions/reac_intra_H_migration_suprafacial.py
kinbot/reactions/reac_intra_OH_migration.py
kinbot/reactions/reac_intra_OH_migration_Exocyclic_F.py
kinbot/reactions/reac_intra_R_migration.py
kinbot/reactions/reac_ketoenol.py
kinbot/reactions/reac_r12_cycloaddition.py
kinbot/reactions/reac_r12_insertion_R.py
kinbot/reactions/reac_r13_insertion_CO2.py
kinbot/reactions/reac_r13_insertion_ROR.py
kinbot/reactions/reac_r13_insertion_RSR.py
kinbot/reactions/reac_r14_birad_scission.py
kinbot/reactions/reac_r14_cyclic_birad_scission_R.py
kinbot/reactions/reac_r22_cycloaddition.py
kinbot/tpl/__init__.py
kinbot/tpl/ase_gauss_hir.tpl.py
kinbot/tpl/ase_gauss_irc.tpl.py
kinbot/tpl/ase_gauss_opt_well.tpl.py
kinbot/tpl/ase_gauss_ring_conf.tpl.py
kinbot/tpl/ase_gauss_ts_end.tpl.py
kinbot/tpl/ase_gauss_ts_search.tpl.py
kinbot/tpl/ase_nwchem_freq_well.tpl.py
kinbot/tpl/ase_nwchem_irc.tpl.py
kinbot/tpl/ase_nwchem_opt_well.tpl.py
kinbot/tpl/ase_nwchem_ts_end.tpl.py
kinbot/tpl/ase_nwchem_ts_search.tpl.py
kinbot/tpl/ase_nwchem_ts_search_ase_constraints.tpl.py
kinbot/tpl/ase_qchem_hir.tpl.py
kinbot/tpl/ase_qchem_irc.tpl.py
kinbot/tpl/ase_qchem_opt_well.tpl.py
kinbot/tpl/ase_qchem_ts_end.tpl.py
kinbot/tpl/ase_qchem_ts_search.tpl.py
kinbot/tpl/local_molpro.tpl
kinbot/tpl/mess_2tst.tpl
kinbot/tpl/mess_atom.tpl
kinbot/tpl/mess_barrier.tpl
kinbot/tpl/mess_barrier_union.tpl
kinbot/tpl/mess_barrierless.tpl
kinbot/tpl/mess_bimol.tpl
kinbot/tpl/mess_bimol_union.tpl
kinbot/tpl/mess_core_rr.tpl
kinbot/tpl/mess_dummy.tpl
kinbot/tpl/mess_fragment.tpl
kinbot/tpl/mess_fragment_OH.tpl
kinbot/tpl/mess_freerotor.tpl
kinbot/tpl/mess_header.tpl
kinbot/tpl/mess_hinderedrotor.tpl
kinbot/tpl/mess_outerrrho.tpl
kinbot/tpl/mess_pst.tpl
kinbot/tpl/mess_pstfragment.tpl
kinbot/tpl/mess_rrho.tpl
kinbot/tpl/mess_termol.tpl
kinbot/tpl/mess_ts.tpl
kinbot/tpl/mess_tunneling.tpl
kinbot/tpl/mess_variational.tpl
kinbot/tpl/mess_well.tpl
kinbot/tpl/mess_well_union.tpl
kinbot/tpl/molpro.tpl
kinbot/tpl/pbs.tpl
kinbot/tpl/pbs_mesmer.tpl
kinbot/tpl/pbs_mess.tpl
kinbot/tpl/pbs_mess_uq.tpl
kinbot/tpl/pbs_molpro.tpl
kinbot/tpl/pbs_python.tpl
kinbot/tpl/pesviewer.inp.tpl
kinbot/tpl/slurm.tpl
kinbot/tpl/slurm_mesmer.tpl
kinbot/tpl/slurm_mess.tpl
kinbot/tpl/slurm_mess_uq.tpl
kinbot/tpl/slurm_molpro.tpl
kinbot/tpl/slurm_orca.tpl
kinbot/tpl/slurm_python.tpl
tests/__init__.py
tests/bfgs.py
tests/cheminfo.py
tests/dihedrals.py
tests/find_motif.py
tests/frequencies.py
tests/geometry.py
tests/modify_geom.py
tests/multimolecular.py
tests/resonance.py
tests/symmetry.py
tests/test_kinbot.py