LICENSE
MANIFEST.in
README.rst
setup.cfg
setup.py
versioneer.py
OptKing.egg-info/PKG-INFO
OptKing.egg-info/SOURCES.txt
OptKing.egg-info/dependency_links.txt
OptKing.egg-info/not-zip-safe
OptKing.egg-info/requires.txt
OptKing.egg-info/top_level.txt
optking/IRCdata.py
optking/IRCfollowing.py
optking/__init__.py
optking/_version.py
optking/addIntcos.py
optking/bend.py
optking/cart.py
optking/caseInsensitiveDict.py
optking/compute_wrappers.py
optking/convcheck.py
optking/dimerfrag.py
optking/displace.py
optking/exceptions.py
optking/frag.py
optking/hessian.py
optking/history.py
optking/intcosMisc.py
optking/linearAlgebra.py
optking/linesearch.py
optking/lj_functions.py
optking/loggingconfig.py
optking/misc.py
optking/molsys.py
optking/oofp.py
optking/opt_helper.py
optking/optimize.py
optking/optparams.py
optking/optwrapper.py
optking/orient.py
optking/printTools.py
optking/simple.py
optking/stepAlgorithms.py
optking/stre.py
optking/testB.py
optking/tors.py
optking/v3d.py
optking/tests/__init__.py
optking/tests/conftest.py
optking/tests/json_betapinene.json
optking/tests/json_h2o.json
optking/tests/json_hooh_frozen.json
optking/tests/json_lif_cp.json
optking/tests/json_lif_nocp.json
optking/tests/psi4_helper.py
optking/tests/test_2_hessians.py
optking/tests/test_atom.py
optking/tests/test_atom_stepwise.py
optking/tests/test_auxiliary_bonds.py
optking/tests/test_ccsd_g_opt.py
optking/tests/test_conjugate.py
optking/tests/test_dcft_g_opt.py
optking/tests/test_deriv_transforms.py
optking/tests/test_dimers_Bmat.py
optking/tests/test_dimers_benzene_pes.py
optking/tests/test_dimers_h2o.py
optking/tests/test_dimers_mt_tyr_Rscan.py
optking/tests/test_dimers_mt_tyr_frozen_orientation.py
optking/tests/test_dimers_ne2.py
optking/tests/test_dimers_orient.py
optking/tests/test_frozen_cart_and_backstep.py
optking/tests/test_frozen_internals.py
optking/tests/test_g_convergence.py
optking/tests/test_hbond.py
optking/tests/test_hf_g_keywords.py
optking/tests/test_hf_g_opt.py
optking/tests/test_hooh_ext_force.py
optking/tests/test_irc_hooh.py
optking/tests/test_jsoninput.py
optking/tests/test_linesearch.py
optking/tests/test_lj.py
optking/tests/test_methimazole.py
optking/tests/test_mp2_g_opt.py
optking/tests/test_nearlinear_dft_opt.py
optking/tests/test_oofp.py
optking/tests/test_openshell.py
optking/tests/test_opt2_allene.py
optking/tests/test_opt5-ch2.py
optking/tests/test_opthelper.py
optking/tests/test_optimization_input.py
optking/tests/test_ranged_internals.py
optking/tests/test_scsmp2_opt.py
optking/tests/test_sf4_quasilinear.py
optking/tests/test_step_types.py
optking/tests/test_trimers_h2o.py
optking/tests/test_ts_opt.py
optking/tests/psi4inputs/__init__.py
optking/tests/psi4inputs/psiAPIversions/__init__.py
optking/tests/psi4inputs/psiAPIversions/dimer-h2o-c6h6.py
optking/tests/psi4inputs/psiAPIversions/dimer-h2o.py
optking/tests/psi4inputs/psiAPIversions/dimer-ne2.py
optking/tests/psi4inputs/psiAPIversions/froz-dimer-h2o.py
optking/tests/utils/__init__.py
optking/tests/utils/utils.py