MANIFEST.in
README.rst
setup.py
doc/Makefile
doc/conf.py
doc/index.rst
doc/logo.png
doc/references.rst
doc/releases.rst
doc/tamkin_workflow.png
doc/tst.png
doc/tst_2d.png
doc/_build/html/_images/5t.png
doc/_build/html/_images/arrhenius_bimolecular_gas_phase.png
doc/_build/html/_images/tamkin_workflow.png
doc/_build/html/_images/tst.png
doc/_build/html/_images/tst_2d.png
doc/_build/html/_static/comment-bright.png
doc/_build/html/_static/comment-close.png
doc/_build/html/_static/comment.png
doc/_build/html/_static/down-pressed.png
doc/_build/html/_static/down.png
doc/_build/html/_static/file.png
doc/_build/html/_static/logo.png
doc/_build/html/_static/minus.png
doc/_build/html/_static/plus.png
doc/_build/html/_static/up-pressed.png
doc/_build/html/_static/up.png
doc/reference/aux.rst
doc/reference/io.rst
doc/reference/nma.rst
doc/reference/pf.rst
doc/reference/tamkin-driver.rst
doc/tutorial/5t.png
doc/tutorial/arrhenius_bimolecular_gas_phase.png
doc/tutorial/chemphys_advanced.rst
doc/tutorial/chemphys_examples.rst
doc/tutorial/chemphys_tamkin.rst
doc/tutorial/chemphys_theory.rst
doc/tutorial/cite.rst
doc/tutorial/data.rst
doc/tutorial/development.rst
doc/tutorial/getting_started.rst
doc/tutorial/install.rst
doc/tutorial/support.rst
scripts/tamkin-driver
tamkin/__init__.py
tamkin/chemmod.py
tamkin/data.py
tamkin/geom.py
tamkin/nma.py
tamkin/nmatools.py
tamkin/partf.py
tamkin/pftools.py
tamkin/rotor.py
tamkin/timer.py
tamkin/tunneling.py
tamkin/version.py
tamkin.egg-info/PKG-INFO
tamkin.egg-info/SOURCES.txt
tamkin.egg-info/dependency_links.txt
tamkin.egg-info/requires.txt
tamkin.egg-info/top_level.txt
tamkin/data/test/an/butane.cis.freq.fchk
tamkin/data/test/an/ethanol.2.cor
tamkin/data/test/an/ethanol.cor
tamkin/data/test/an/ethanol.hess.full
tamkin/data/test/an/ethanol.modes.full
tamkin/data/test/an/ethanol.modes.mbh
tamkin/data/test/an/fixed.01.txt
tamkin/data/test/an/fixed.02.txt
tamkin/data/test/an/fixed.03.txt
tamkin/data/test/an/fixed.06.txt
tamkin/data/test/an/fixed.07.txt
tamkin/data/test/an/fixed.08.txt
tamkin/data/test/an/fixed_ranges.txt
tamkin/data/test/an/fixed_ranges_shift.txt
tamkin/data/test/charmm/crambin.crd
tamkin/data/test/cp2k/dan/cp2k.out
tamkin/data/test/cp2k/dan/freq.out
tamkin/data/test/cp2k/john/quickie.out
tamkin/data/test/cp2k/john/scf.out
tamkin/data/test/cp2k/pentane/freq.out
tamkin/data/test/cp2k/pentane/sp.out
tamkin/data/test/cpmd/GEOMETRY.xyz
tamkin/data/test/cpmd/MOLVIB
tamkin/data/test/cpmd/damp.out
tamkin/data/test/dftd3/dftd3.out
tamkin/data/test/ethane/gaussian.fchk
tamkin/data/test/ethyl/gaussian.fchk
tamkin/data/test/g98/freqs.fchk
tamkin/data/test/imom/caffeine.xyz
tamkin/data/test/imom/ethane.xyz
tamkin/data/test/imom/glycerol.xyz
tamkin/data/test/imom/nicotine.xyz
tamkin/data/test/imom/peroxide.xyz
tamkin/data/test/julianna/vasp_5_2_11_complex/CONTCAR_opt
tamkin/data/test/julianna/vasp_5_2_11_complex/OUTCAR_freq
tamkin/data/test/julianna/vasp_5_2_11_complex/OUTCAR_freq_part
tamkin/data/test/julianna/vasp_5_3_3_complex/CONTCAR_opt
tamkin/data/test/julianna/vasp_5_3_3_complex/OUTCAR_freq
tamkin/data/test/julianna/vasp_5_3_3_complex/OUTCAR_freq_part
tamkin/data/test/julianna/vasp_5_3_5_gamma/CONTCAR_opt
tamkin/data/test/julianna/vasp_5_3_5_gamma/OUTCAR_freq
tamkin/data/test/julianna/vasp_5_3_5_gamma/OUTCAR_freq_part
tamkin/data/test/linear/gaussian.fchk
tamkin/data/test/lucas/vasp_5_3_5_complex/CONTCAR_opt
tamkin/data/test/lucas/vasp_5_3_5_complex/OUTCAR_freq
tamkin/data/test/lucas/vasp_5_3_5_complex/OUTCAR_opt
tamkin/data/test/mat/.gitignore
tamkin/data/test/mat/5Tp_p_TS.oniom21apr_HF.com
tamkin/data/test/mat/5Tp_p_TS.oniom21apr_HF.fchk
tamkin/data/test/mat/Zp_p_TS.28aug.com
tamkin/data/test/mat/Zp_p_TS.28aug.fchk
tamkin/data/test/mat/Zp_p_prod.18aug.com
tamkin/data/test/mat/Zp_p_prod.18aug.fchk
tamkin/data/test/mat/Zp_p_react.14mei.com
tamkin/data/test/mat/Zp_p_react.14mei.fchk
tamkin/data/test/mat/Zp_p_react.28aug.com
tamkin/data/test/mat/Zp_p_react.28aug.fchk
tamkin/data/test/mat5T/react.fchk
tamkin/data/test/mat5T/ts.fchk
tamkin/data/test/matvdw/R.fchk
tamkin/data/test/matvdw/R_SCF.fchk
tamkin/data/test/matvdw/R_b3lyp-d.out
tamkin/data/test/punch/fort.7
tamkin/data/test/punch/gaussian.fchk
tamkin/data/test/qchem/h2o2.hf.sto-3g.freq.out
tamkin/data/test/qchem/hessian.dat
tamkin/data/test/rotor/gaussian.com
tamkin/data/test/rotor/gaussian.log
tamkin/data/test/rotor/margot.log
tamkin/data/test/sandra/F_freq.fchk
tamkin/data/test/sandra/HF_freq.fchk
tamkin/data/test/sandra/ts_FHF_optfreq.fchk
tamkin/data/test/sterck/aa.fchk
tamkin/data/test/sterck/aa_1h2o_a.fchk
tamkin/data/test/sterck/aarad.fchk
tamkin/data/test/sterck/paaprc_1h2o_b_aa.fchk
tamkin/data/test/sterck/paats.fchk
tamkin/data/test/sterck/paats_1h2o_b_aa.fchk
tamkin/data/test/tugba/monomer.fchk
tamkin/data/test/tugba/prod.fchk
tamkin/data/test/tugba/radical.fchk
tamkin/data/test/tugba/ts.fchk
tamkin/examples/clean.sh
tamkin/examples/fchkstripper.py
tamkin/examples/001_ethane/.gitignore
tamkin/examples/001_ethane/gaussian.fchk
tamkin/examples/001_ethane/thermo.py
tamkin/examples/002_linear_co2/.gitignore
tamkin/examples/002_linear_co2/gaussian.fchk
tamkin/examples/002_linear_co2/thermo.py
tamkin/examples/003_pentane/.gitignore
tamkin/examples/003_pentane/gaussian.fchk
tamkin/examples/003_pentane/thermo.py
tamkin/examples/004_alkanes/README
tamkin/examples/004_alkanes/par_all34_ethers.prm
tamkin/examples/004_alkanes/alkane_2/init.xyz
tamkin/examples/004_alkanes/alkane_3/init.xyz
tamkin/examples/004_alkanes/alkane_4/init.xyz
tamkin/examples/004_alkanes/alkane_5/init.xyz
tamkin/examples/004_alkanes/alkane_6/init.xyz
tamkin/examples/004_alkanes/alkane_7/init.xyz
tamkin/examples/004_alkanes/alkane_8/init.xyz
tamkin/examples/004_alkanes/bin/analyse_md.sh
tamkin/examples/004_alkanes/bin/analyse_static.py
tamkin/examples/004_alkanes/bin/calc_cv.py
tamkin/examples/004_alkanes/bin/run_md.sh
tamkin/examples/004_alkanes/bin/run_static.sh
tamkin/examples/004_alkanes/bin/xyz2psf.py
tamkin/examples/004_alkanes/templates/freq.inp
tamkin/examples/004_alkanes/templates/md.inp
tamkin/examples/004_alkanes/templates/opt.inp
tamkin/examples/004_alkanes/templates/sp.inp
tamkin/examples/005_acrylamide_reaction/.gitignore
tamkin/examples/005_acrylamide_reaction/aa.fchk
tamkin/examples/005_acrylamide_reaction/aarad.fchk
tamkin/examples/005_acrylamide_reaction/paats.fchk
tamkin/examples/005_acrylamide_reaction/reaction.py
tamkin/examples/006_5T_ethyl_ethene_addition/.gitignore
tamkin/examples/006_5T_ethyl_ethene_addition/react.fchk
tamkin/examples/006_5T_ethyl_ethene_addition/reaction.py
tamkin/examples/006_5T_ethyl_ethene_addition/ts.fchk
tamkin/examples/007_mfi_propene_reaction/.gitignore
tamkin/examples/007_mfi_propene_reaction/5Tp_p_TS.oniom21apr_HF.fchk
tamkin/examples/007_mfi_propene_reaction/Zp_p_TS.28aug.com
tamkin/examples/007_mfi_propene_reaction/Zp_p_TS.28aug.fchk
tamkin/examples/007_mfi_propene_reaction/Zp_p_react.14mei.fchk
tamkin/examples/007_mfi_propene_reaction/Zp_p_react.28aug.com
tamkin/examples/007_mfi_propene_reaction/Zp_p_react.28aug.fchk
tamkin/examples/007_mfi_propene_reaction/reaction.py
tamkin/examples/008_ethane_rotor/.gitignore
tamkin/examples/008_ethane_rotor/thermo.py
tamkin/examples/008_ethane_rotor/freq/gaussian.fchk
tamkin/examples/008_ethane_rotor/scan/gaussian.com
tamkin/examples/008_ethane_rotor/scan/gaussian.log
tamkin/examples/009_ethyl_ethene/.gitignore
tamkin/examples/009_ethyl_ethene/cutter.py
tamkin/examples/009_ethyl_ethene/reaction.py
tamkin/examples/009_ethyl_ethene/ethene/freq/gaussian.fchk
tamkin/examples/009_ethyl_ethene/ethyl/freq/gaussian.fchk
tamkin/examples/009_ethyl_ethene/ethyl/scan/gaussian.log
tamkin/examples/009_ethyl_ethene/ts_ad1/freq_gauche/gaussian.fchk
tamkin/examples/009_ethyl_ethene/ts_ad1/freq_trans/gaussian.fchk
tamkin/examples/009_ethyl_ethene/ts_ad1/scan1/gaussian.log
tamkin/examples/009_ethyl_ethene/ts_ad1/scan2/gaussian.log
tamkin/examples/010_adk/NOTES_ADK.txt
tamkin/examples/010_adk/analyse-adk.py
tamkin/examples/010_adk/script.full.closed
tamkin/examples/010_adk/script.full.open
tamkin/examples/010_adk/script.generatefixed.py
tamkin/examples/010_adk/script.mbh.closed
tamkin/examples/010_adk/script.mbh.open
tamkin/examples/010_adk/script.vsa.closed
tamkin/examples/010_adk/script.vsa.open
tamkin/examples/010_adk/closed/adk.closed.cor
tamkin/examples/010_adk/closed/adk.closed.new.cor
tamkin/examples/010_adk/closed/adk.closed.reorient.new.cor
tamkin/examples/010_adk/closed/bld-adk.inp
tamkin/examples/010_adk/closed/freq-adk.reorient.inp
tamkin/examples/010_adk/closed/opt-adk.inp
tamkin/examples/010_adk/fixed_files/fixed.1.txt
tamkin/examples/010_adk/fixed_files/fixed.10.txt
tamkin/examples/010_adk/fixed_files/fixed.11.txt
tamkin/examples/010_adk/fixed_files/fixed.12.txt
tamkin/examples/010_adk/fixed_files/fixed.13.txt
tamkin/examples/010_adk/fixed_files/fixed.2.txt
tamkin/examples/010_adk/fixed_files/fixed.3.txt
tamkin/examples/010_adk/fixed_files/fixed.4.txt
tamkin/examples/010_adk/fixed_files/fixed.5.txt
tamkin/examples/010_adk/fixed_files/fixed.6.txt
tamkin/examples/010_adk/fixed_files/fixed.7.txt
tamkin/examples/010_adk/fixed_files/fixed.8.txt
tamkin/examples/010_adk/fixed_files/fixed.9.txt
tamkin/examples/010_adk/open/adk.open.cor
tamkin/examples/010_adk/open/adk.open.new.cor
tamkin/examples/010_adk/open/bld-adk.inp
tamkin/examples/010_adk/open/freq-adk.inp
tamkin/examples/010_adk/open/opt-adk.inp
tamkin/examples/010_adk/output/get_overlap_7-7.py
tamkin/examples/010_adk/output/script.gibbs
tamkin/examples/010_adk/output/script.grep
tamkin/examples/010_adk/output/script.movie
tamkin/examples/010_adk/output/script.overlap
tamkin/examples/011_ethyl_ethene_lot/abskintab.py
tamkin/examples/011_ethyl_ethene_lot/bssetab.py
tamkin/examples/011_ethyl_ethene_lot/figures.py
tamkin/examples/011_ethyl_ethene_lot/geotab.py
tamkin/examples/011_ethyl_ethene_lot/html.py
tamkin/examples/011_ethyl_ethene_lot/kin.py
tamkin/examples/011_ethyl_ethene_lot/kinpartab.py
tamkin/examples/011_ethyl_ethene_lot/kintab.py
tamkin/examples/011_ethyl_ethene_lot/lot_basis.py
tamkin/examples/011_ethyl_ethene_lot/mkinputs.py
tamkin/examples/011_ethyl_ethene_lot/reaction.py
tamkin/examples/011_ethyl_ethene_lot/states.py
tamkin/examples/011_ethyl_ethene_lot/init/ethene.fragments
tamkin/examples/011_ethyl_ethene_lot/init/ethene.xyz
tamkin/examples/011_ethyl_ethene_lot/init/ethyl.fragments
tamkin/examples/011_ethyl_ethene_lot/init/ethyl.xyz
tamkin/examples/011_ethyl_ethene_lot/init/ts_ad1_gauche.fragments
tamkin/examples/011_ethyl_ethene_lot/init/ts_ad1_gauche.xyz
tamkin/examples/011_ethyl_ethene_lot/init/ts_ad1_trans.fragments
tamkin/examples/011_ethyl_ethene_lot/init/ts_ad1_trans.xyz
tamkin/examples/012_ethyl_ethene_scaling/.gitignore
tamkin/examples/012_ethyl_ethene_scaling/reaction.py
tamkin/examples/012_ethyl_ethene_scaling/ethene/freq/gaussian.fchk
tamkin/examples/012_ethyl_ethene_scaling/ethyl/freq/gaussian.fchk
tamkin/examples/012_ethyl_ethene_scaling/ts_ad1/freq_gauche/gaussian.fchk
tamkin/examples/013_butane/.gitignore
tamkin/examples/013_butane/thermo.py
tamkin/examples/013_butane/freq/gaussian.fchk
tamkin/examples/013_butane/scan/gaussian.log
tamkin/examples/014_pentane_mbh/.gitignore
tamkin/examples/014_pentane_mbh/gaussian.fchk
tamkin/examples/014_pentane_mbh/thermo.py
tamkin/examples/015_kie/reactant.fchk
tamkin/examples/015_kie/reaction.py
tamkin/examples/015_kie/trans.fchk
tamkin/examples/016_modes/PUNCH
tamkin/examples/016_modes/modes.py
tamkin/examples/017_activationkineticmodel/.gitignore
tamkin/examples/017_activationkineticmodel/reaction.py
tamkin/examples/017_activationkineticmodel/TBHP/gaussian.fchk
tamkin/examples/017_activationkineticmodel/TS/TS.fchk
tamkin/examples/017_activationkineticmodel/VO_AA_OH_H2O/gaussian.fchk
tamkin/examples/017_activationkineticmodel/VO_AA_OOtBu/gaussian.fchk
tamkin/examples/017_activationkineticmodel/cyclohexene/gaussian.fchk
tamkin/examples/017_activationkineticmodel/water/gaussian.fchk
tamkin/examples/018_physisorption/.gitignore
tamkin/examples/018_physisorption/adsorption.py
tamkin/examples/018_physisorption/m062x/argon/gaussian.fchk
tamkin/examples/018_physisorption/m062x/benzene/freq/gaussian.fchk
tamkin/examples/018_physisorption/m062x/complex/freq/gaussian.fchk
tamkin/examples/019_ethyl_ethene_simple/.gitignore
tamkin/examples/019_ethyl_ethene_simple/ethene.fchk
tamkin/examples/019_ethyl_ethene_simple/ethyl.fchk
tamkin/examples/019_ethyl_ethene_simple/kinetic.py
tamkin/examples/019_ethyl_ethene_simple/ts_trans.fchk
tamkin/examples/020_butane_conformers/.gitignore
tamkin/examples/020_butane_conformers/equilibrium.py
tamkin/examples/020_butane_conformers/gauche.fchk
tamkin/examples/020_butane_conformers/trans.fchk
tamkin/examples/021_water_formation/.gitignore
tamkin/examples/021_water_formation/formation.py
tamkin/examples/021_water_formation/hydrogen.fchk
tamkin/examples/021_water_formation/oxygen.fchk
tamkin/examples/021_water_formation/water.fchk
tamkin/io/__init__.py
tamkin/io/charmm.py
tamkin/io/cp2k.py
tamkin/io/cpmd.py
tamkin/io/dispersion.py
tamkin/io/gamess.py
tamkin/io/gaussian.py
tamkin/io/internal.py
tamkin/io/qchem.py
tamkin/io/trajectory.py
tamkin/io/vasp.py
tamkin/test/__init__.py
tamkin/test/test_data.py
tamkin/test/test_examples.py
tamkin/test/test_io.py
tamkin/test/test_nma.py
tamkin/test/test_nmatools.py
tamkin/test/test_partf.py
tamkin/test/test_pftools.py
tamkin/test/test_rotor.py
tamkin/test/test_timer.py
tamkin/test/test_tunneling.py