├── .codecov.yml ├── .gitattributes ├── .github └── workflows │ └── CI.yml ├── .gitignore ├── .readthedocs.yaml ├── LICENSE ├── MANIFEST.in ├── Makefile ├── README.rst ├── devtools ├── conda-envs │ ├── base.yaml │ ├── base2.yaml │ ├── dev.yaml │ └── docs.yaml ├── scripts │ ├── conda_env.py │ └── dev_conda_env.py └── travis-ci │ └── before_install.sh ├── docs ├── Makefile ├── readme.md └── source │ ├── algorithms.rst │ ├── api.rst │ ├── conf.py │ ├── convergence.rst │ ├── coords.rst │ ├── index.rst │ ├── interfaces.rst │ ├── misc.rst │ ├── mol.rst │ ├── molecule.rst │ ├── optimizations.rst │ ├── options.rst │ └── options.rst.bak ├── media ├── optking.jpeg ├── optking_logo.png ├── optking_logo_dark.png └── s8.png ├── optking ├── IRCdata.py ├── IRCfollowing.py ├── __init__.py ├── _version.py ├── addIntcos.py ├── bend.py ├── cart.py ├── caseInsensitiveDict.py ├── compute_wrappers.py ├── convcheck.py ├── dimerfrag.py ├── displace.py ├── exceptions.py ├── frag.py ├── hessian.py ├── history.py ├── intcosMisc.py ├── linearAlgebra.py ├── linesearch.py ├── lj_functions.py ├── loggingconfig.py ├── misc.py ├── molsys.py ├── oofp.py ├── opt_helper.py ├── optimize.py ├── optwrapper.py ├── orient.py ├── printTools.py ├── simple.py ├── stepAlgorithms.py ├── stre.py ├── testB.py ├── tests │ ├── CH5_irc_coords.json │ ├── __init__.py │ ├── ch3chch2cl.in │ ├── conftest.py │ ├── dimer_benzene_jupyter_demo.ipynb │ ├── json_betapinene.json │ ├── json_h2o.json │ ├── json_hooh_frozen.json │ ├── json_lif_cp.json │ ├── json_lif_nocp.json │ ├── psi4_helper.py │ ├── psi4inputs │ │ ├── __init__.py │ │ ├── psiAPIversions │ │ │ ├── __init__.py │ │ │ ├── dimer-h2o-c6h6.py │ │ │ ├── dimer-h2o.py │ │ │ ├── dimer-ne2.py │ │ │ └── froz-dimer-h2o.py │ │ └── psithon_versions │ │ │ ├── b3lyp-g-phenylacetylene.in │ │ │ ├── ccsd-g-ch2.in │ │ │ ├── ccsd-g-h2o.in │ │ │ ├── dcft-g-o2.in │ │ │ ├── hf-e-h2o.in │ │ │ ├── hf-g-SF4-breaksLinear.in │ │ │ ├── hf-g-alleneLinear.in │ │ │ ├── hf-g-alleneNonlinear.in │ │ │ ├── hf-g-h2o-freq.in │ │ │ ├── hf-g-h2o-frozenCart.in │ │ │ ├── hf-g-h2o-large.in │ │ │ ├── hf-g-h2o-test-maxiter.in │ │ │ ├── hf-g-h2o-tight.in │ │ │ ├── hf-g-h2o.in │ │ │ ├── hf-g-hooh-fixed-3.in │ │ │ ├── hf-g-hooh-frozen-3.in │ │ │ ├── hf-g-hooh-frozenCart-2.in │ │ │ ├── hf-g-hooh-frozenCartInCarts-3.in │ │ │ ├── hf-g-ketene-bent.in │ │ │ ├── mp2-g-h2o.in │ │ │ ├── scsomp2-g-h2o.in │ │ │ ├── scsomp3-g-h2o.in │ │ │ ├── sosomp2-g-h2o.in │ │ │ ├── sosomp3-g-h2o.in │ │ │ ├── todo-psi4tests.txt │ │ │ ├── ts-hf-g-hooh-2.in │ │ │ ├── uccsd-g-ch2.in │ │ │ ├── uccsdpt-g-ch2.in │ │ │ └── uhf-g-ch2-dummy.in │ ├── test_2_hessians.py │ ├── test_atom.py │ ├── test_atom_stepwise.py │ ├── test_auxiliary_bonds.py │ ├── test_ccsd_g_opt.py │ ├── test_conjugate.py │ ├── test_data │ │ ├── C4H9NO2.hess │ │ ├── CH3O2_irc.hess │ │ ├── CH5_irc.hess │ │ ├── CH5_irc_ref.json │ │ ├── H2O2_irc.hess │ │ ├── HCN_irc.hess │ │ ├── hooh_irc.hess │ │ ├── irc_history.json │ │ └── opt_history.json │ ├── test_dcft_g_opt.py │ ├── test_deriv_transforms.py │ ├── test_dimers_Bmat.py │ ├── test_dimers_benzene_pes.py │ ├── test_dimers_h2o.py │ ├── test_dimers_mt_tyr_Rscan.py │ ├── test_dimers_mt_tyr_frozen_orientation.py │ ├── test_dimers_ne2.py │ ├── test_dimers_orient.py │ ├── test_frozen_cart_and_backstep.py │ ├── test_frozen_internals.py │ ├── test_g_convergence.py │ ├── test_hbond.py │ ├── test_hf_g_keywords.py │ ├── test_hf_g_opt.py │ ├── test_hooh_ext_force.py │ ├── test_irc.py │ ├── test_irc_hooh.py │ ├── test_jsoninput.py │ ├── test_linesearch.py │ ├── test_lj.py │ ├── test_methimazole.py │ ├── test_mol_input.py │ ├── test_mp2_g_opt.py │ ├── test_nearlinear_dft_opt.py │ ├── test_oofp.py │ ├── test_openshell.py │ ├── test_opt2_allene.py │ ├── test_opt5-ch2.py │ ├── test_opthelper.py │ ├── test_optimization_input.py │ ├── test_options.py │ ├── test_ranged_internals.py │ ├── test_scsmp2_opt.py │ ├── test_sf4_quasilinear.py │ ├── test_step_types.py │ ├── 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