bin/xtb
include/xtb.h
include/xtb/esp.mod
include/xtb/mctcpar_atomic_masses.mod
include/xtb/mctcpar_chemical_hardnesses.mod
include/xtb/mctcpar_covalent_radii.mod
include/xtb/mctcpar_electronegativities.mod
include/xtb/mctcpar_pse.mod
include/xtb/mctcpar_r4r2.mod
include/xtb/stm.mod
include/xtb/xtb_aespot.mod
include/xtb/xtb_anharmlib.mod
include/xtb/xtb_aoparam.mod
include/xtb/xtb_api_calculator.mod
include/xtb/xtb_api_environment.mod
include/xtb/xtb_api_interface.mod
include/xtb/xtb_api_molecule.mod
include/xtb/xtb_api_results.mod
include/xtb/xtb_api_utils.mod
include/xtb/xtb_api_version.mod
include/xtb/xtb_approxrab.mod
include/xtb/xtb_axis.mod
include/xtb/xtb_basic_geo.mod
include/xtb/xtb_basis.mod
include/xtb/xtb_bfgs.mod
include/xtb/xtb_biaspath.mod
include/xtb/xtb_blowsy.mod
include/xtb/xtb_bmatrix.mod
include/xtb/xtb_broyden.mod
include/xtb/xtb_chargemodel.mod
include/xtb/xtb_coffee.mod
include/xtb/xtb_compliance.mod
include/xtb/xtb_constrain_param.mod
include/xtb/xtb_constrainpot.mod
include/xtb/xtb_coulomb_ewald.mod
include/xtb/xtb_coulomb_gaussian.mod
include/xtb/xtb_coulomb_klopmanohno.mod
include/xtb/xtb_cqpath.mod
include/xtb/xtb_cube.mod
include/xtb/xtb_david2.mod
include/xtb/xtb_detrotra.mod
include/xtb/xtb_dipole.mod
include/xtb/xtb_dipro.mod
include/xtb/xtb_dipro_bondorder.mod
include/xtb/xtb_dipro_fragment.mod
include/xtb/xtb_dipro_output.mod
include/xtb/xtb_dipro_version.mod
include/xtb/xtb_dipro_xtb.mod
include/xtb/xtb_disp_coordinationnumber.mod
include/xtb/xtb_disp_cutoff.mod
include/xtb/xtb_disp_dftd3.mod
include/xtb/xtb_disp_dftd3param.mod
include/xtb/xtb_disp_dftd4.mod
include/xtb/xtb_disp_dftd4param.mod
include/xtb/xtb_disp_encharges.mod
include/xtb/xtb_disp_ncoord.mod
include/xtb/xtb_docking_param.mod
include/xtb/xtb_docking_search_nci.mod
include/xtb/xtb_docking_set_module.mod
include/xtb/xtb_dtrafo.mod
include/xtb/xtb_dynamic.mod
include/xtb/xtb_eeq.mod
include/xtb/xtb_embedding.mod
include/xtb/xtb_extern_driver.mod
include/xtb/xtb_extern_mopac.mod
include/xtb/xtb_extern_orca.mod
include/xtb/xtb_extern_turbomole.mod
include/xtb/xtb_features.mod
include/xtb/xtb_fixparam.mod
include/xtb/xtb_freq_io.mod
include/xtb/xtb_freq_project.mod
include/xtb/xtb_freq_utils.mod
include/xtb/xtb_geometry_terms.mod
include/xtb/xtb_geoopt.mod
include/xtb/xtb_gfn0param.mod
include/xtb/xtb_gfnff_calculator.mod
include/xtb/xtb_gfnff_convert.mod
include/xtb/xtb_gfnff_data.mod
include/xtb/xtb_gfnff_eg.mod
include/xtb/xtb_gfnff_fraghess.mod
include/xtb/xtb_gfnff_gdisp0.mod
include/xtb/xtb_gfnff_generator.mod
include/xtb/xtb_gfnff_ini.mod
include/xtb/xtb_gfnff_ini2.mod
include/xtb/xtb_gfnff_mrec.mod
include/xtb/xtb_gfnff_neighbor.mod
include/xtb/xtb_gfnff_neighbourlist.mod
include/xtb/xtb_gfnff_param.mod
include/xtb/xtb_gfnff_setup.mod
include/xtb/xtb_gfnff_shake.mod
include/xtb/xtb_gfnff_topology.mod
include/xtb/xtb_grad_core.mod
include/xtb/xtb_hessian.mod
include/xtb/xtb_hlex.mod
include/xtb/xtb_iff_calculator.mod
include/xtb/xtb_iff_data.mod
include/xtb/xtb_iff_iffenergy.mod
include/xtb/xtb_iff_iffini.mod
include/xtb/xtb_iff_ifflmo.mod
include/xtb/xtb_iff_iffprepare.mod
include/xtb/xtb_iniq.mod
include/xtb/xtb_internals_graph.mod
include/xtb/xtb_internals_redundant.mod
include/xtb/xtb_internals_type.mod
include/xtb/xtb_intgrad.mod
include/xtb/xtb_intmodes.mod
include/xtb/xtb_intpack.mod
include/xtb/xtb_io_reader.mod
include/xtb/xtb_io_reader_genformat.mod
include/xtb/xtb_io_reader_orca.mod
include/xtb/xtb_io_reader_turbomole.mod
include/xtb/xtb_io_writer.mod
include/xtb/xtb_io_writer_gaussian.mod
include/xtb/xtb_io_writer_orca.mod
include/xtb/xtb_io_writer_turbomole.mod
include/xtb/xtb_kopt.mod
include/xtb/xtb_lin.mod
include/xtb/xtb_lineardep.mod
include/xtb/xtb_local.mod
include/xtb/xtb_lsrmsd.mod
include/xtb/xtb_main_defaults.mod
include/xtb/xtb_main_json.mod
include/xtb/xtb_main_setup.mod
include/xtb/xtb_mctc_accuracy.mod
include/xtb/xtb_mctc_blas.mod
include/xtb/xtb_mctc_blas_level1.mod
include/xtb/xtb_mctc_blas_level2.mod
include/xtb/xtb_mctc_blas_level3.mod
include/xtb/xtb_mctc_blas_wrap1.mod
include/xtb/xtb_mctc_blas_wrap2.mod
include/xtb/xtb_mctc_blas_wrap3.mod
include/xtb/xtb_mctc_boundaryconditions.mod
include/xtb/xtb_mctc_chartools.mod
include/xtb/xtb_mctc_constants.mod
include/xtb/xtb_mctc_convert.mod
include/xtb/xtb_mctc_filetools.mod
include/xtb/xtb_mctc_filetypes.mod
include/xtb/xtb_mctc_global.mod
include/xtb/xtb_mctc_io.mod
include/xtb/xtb_mctc_la.mod
include/xtb/xtb_mctc_lapack.mod
include/xtb/xtb_mctc_lapack_eigensolve.mod
include/xtb/xtb_mctc_lapack_geneigval.mod
include/xtb/xtb_mctc_lapack_gst.mod
include/xtb/xtb_mctc_lapack_stdeigval.mod
include/xtb/xtb_mctc_lapack_trf.mod
include/xtb/xtb_mctc_lapack_tri.mod
include/xtb/xtb_mctc_lapack_trs.mod
include/xtb/xtb_mctc_lapack_wrap.mod
include/xtb/xtb_mctc_math.mod
include/xtb/xtb_mctc_namegen.mod
include/xtb/xtb_mctc_param.mod
include/xtb/xtb_mctc_resize.mod
include/xtb/xtb_mctc_runtypes.mod
include/xtb/xtb_mctc_search.mod
include/xtb/xtb_mctc_sort.mod
include/xtb/xtb_mctc_strings.mod
include/xtb/xtb_mctc_symbols.mod
include/xtb/xtb_mctc_systools.mod
include/xtb/xtb_mctc_thresholds.mod
include/xtb/xtb_mctc_timings.mod
include/xtb/xtb_mctc_version.mod
include/xtb/xtb_mdoptim.mod
include/xtb/xtb_metadynamic.mod
include/xtb/xtb_modef.mod
include/xtb/xtb_modelhessian_eeq.mod
include/xtb/xtb_modelhessian_gff.mod
include/xtb/xtb_modelhessian_internal.mod
include/xtb/xtb_modelhessian_lindh.mod
include/xtb/xtb_modelhessian_shared.mod
include/xtb/xtb_modelhessian_swart.mod
include/xtb/xtb_modelhessian_type.mod
include/xtb/xtb_o1numhess.mod
include/xtb/xtb_onetri.mod
include/xtb/xtb_oniom.mod
include/xtb/xtb_optimizer.mod
include/xtb/xtb_param_atomicmass.mod
include/xtb/xtb_param_atomicrad.mod
include/xtb/xtb_param_covalentrad.mod
include/xtb/xtb_param_covalentradd3.mod
include/xtb/xtb_param_model_hessian.mod
include/xtb/xtb_param_paulingen.mod
include/xtb/xtb_param_sqrtzr4r2.mod
include/xtb/xtb_param_uffvdwrad.mod
include/xtb/xtb_param_vdwradcosmo.mod
include/xtb/xtb_param_vdwradd3.mod
include/xtb/xtb_paramset.mod
include/xtb/xtb_pbc.mod
include/xtb/xtb_pbc_optimizer_driver.mod
include/xtb/xtb_pbc_optimizer_filter.mod
include/xtb/xtb_pbc_optimizer_filter_cart.mod
include/xtb/xtb_pbc_optimizer_filter_type.mod
include/xtb/xtb_pbc_optimizer_lbfgs.mod
include/xtb/xtb_pbc_optimizer_optimizer.mod
include/xtb/xtb_pbc_tools.mod
include/xtb/xtb_peeq.mod
include/xtb/xtb_printout.mod
include/xtb/xtb_prog_argparser.mod
include/xtb/xtb_prog_dock.mod
include/xtb/xtb_prog_info.mod
include/xtb/xtb_prog_ir.mod
include/xtb/xtb_prog_main.mod
include/xtb/xtb_prog_submodules.mod
include/xtb/xtb_prog_thermo.mod
include/xtb/xtb_prog_topology.mod
include/xtb/xtb_propertyoutput.mod
include/xtb/xtb_ptb_calculator.mod
include/xtb/xtb_ptb_corebasis.mod
include/xtb/xtb_ptb_coulomb.mod
include/xtb/xtb_ptb_data.mod
include/xtb/xtb_ptb_guess.mod
include/xtb/xtb_ptb_hamiltonian.mod
include/xtb/xtb_ptb_integral_types.mod
include/xtb/xtb_ptb_integrals.mod
include/xtb/xtb_ptb_mmlpopanalysis.mod
include/xtb/xtb_ptb_ncoord.mod
include/xtb/xtb_ptb_param.mod
include/xtb/xtb_ptb_paulixc.mod
include/xtb/xtb_ptb_plusu.mod
include/xtb/xtb_ptb_property.mod
include/xtb/xtb_ptb_response.mod
include/xtb/xtb_ptb_scf.mod
include/xtb/xtb_ptb_solver.mod
include/xtb/xtb_ptb_vdzp.mod
include/xtb/xtb_readin.mod
include/xtb/xtb_readparam.mod
include/xtb/xtb_relaxation_engine.mod
include/xtb/xtb_restart.mod
include/xtb/xtb_scan.mod
include/xtb/xtb_scanparam.mod
include/xtb/xtb_scc_core.mod
include/xtb/xtb_scf.mod
include/xtb/xtb_screening.mod
include/xtb/xtb_setmod.mod
include/xtb/xtb_setparam.mod
include/xtb/xtb_shake.mod
include/xtb/xtb_single.mod
include/xtb/xtb_slater.mod
include/xtb/xtb_solv_born.mod
include/xtb/xtb_solv_cm5.mod
include/xtb/xtb_solv_cosmo.mod
include/xtb/xtb_solv_cpx.mod
include/xtb/xtb_solv_ddcosmo_core.mod
include/xtb/xtb_solv_ddcosmo_solver.mod
include/xtb/xtb_solv_ddvolume.mod
include/xtb/xtb_solv_gbsa.mod
include/xtb/xtb_solv_input.mod
include/xtb/xtb_solv_kernel.mod
include/xtb/xtb_solv_lebedev.mod
include/xtb/xtb_solv_model.mod
include/xtb/xtb_solv_sasa.mod
include/xtb/xtb_solv_state.mod
include/xtb/xtb_sphereparam.mod
include/xtb/xtb_splitparam.mod
include/xtb/xtb_tblite_calculator.mod
include/xtb/xtb_tblite_mapping.mod
include/xtb/xtb_tblite_restart.mod
include/xtb/xtb_thermo.mod
include/xtb/xtb_topology.mod
include/xtb/xtb_type_anc.mod
include/xtb/xtb_type_atomlist.mod
include/xtb/xtb_type_basisset.mod
include/xtb/xtb_type_buffer.mod
include/xtb/xtb_type_calculator.mod
include/xtb/xtb_type_coulomb.mod
include/xtb/xtb_type_data.mod
include/xtb/xtb_type_dispersionmodel.mod
include/xtb/xtb_type_environment.mod
include/xtb/xtb_type_fragments.mod
include/xtb/xtb_type_identitymap.mod
include/xtb/xtb_type_iohandler.mod
include/xtb/xtb_type_latticepoint.mod
include/xtb/xtb_type_molecule.mod
include/xtb/xtb_type_neighbourlist.mod
include/xtb/xtb_type_options.mod
include/xtb/xtb_type_param.mod
include/xtb/xtb_type_pcem.mod
include/xtb/xtb_type_reader.mod
include/xtb/xtb_type_restart.mod
include/xtb/xtb_type_setvar.mod
include/xtb/xtb_type_solvation.mod
include/xtb/xtb_type_timer.mod
include/xtb/xtb_type_topology.mod
include/xtb/xtb_type_vendordata.mod
include/xtb/xtb_type_wavefunction.mod
include/xtb/xtb_type_wignerseitzcell.mod
include/xtb/xtb_type_wsc.mod
include/xtb/xtb_vertical.mod
include/xtb/xtb_xtb_calculator.mod
include/xtb/xtb_xtb_coulomb.mod
include/xtb/xtb_xtb_data.mod
include/xtb/xtb_xtb_dispersion.mod
include/xtb/xtb_xtb_eeq.mod
include/xtb/xtb_xtb_gfn0.mod
include/xtb/xtb_xtb_gfn1.mod
include/xtb/xtb_xtb_gfn2.mod
include/xtb/xtb_xtb_halogen.mod
include/xtb/xtb_xtb_hamiltonian.mod
include/xtb/xtb_xtb_hamiltonian_gpu.mod
include/xtb/xtb_xtb_multipole.mod
include/xtb/xtb_xtb_repulsion.mod
include/xtb/xtb_xtb_thirdorder.mod
lib/cmake/xtb/Findcpcmx.cmake
lib/cmake/xtb/Findddx.cmake
lib/cmake/xtb/Finddftd4.cmake
lib/cmake/xtb/Findmctc-lib.cmake
lib/cmake/xtb/Findmulticharge.cmake
lib/cmake/xtb/Findtblite.cmake
lib/cmake/xtb/Findtest-drive.cmake
lib/cmake/xtb/xtb-config-version.cmake
lib/cmake/xtb/xtb-config.cmake
lib/cmake/xtb/xtb-targets-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/xtb/xtb-targets.cmake
lib/cmake/xtb/xtb-utils.cmake
lib/libxtb.so
lib/libxtb.so.6
lib/libxtb.so.6.8.0
libdata/pkgconfig/xtb.pc
share/modules/modulefiles/xtb/6.8.0
%%DATADIR%%/.param_gfnff.xtb
%%DATADIR%%/param_gfn0-xtb.txt
%%DATADIR%%/param_gfn1-si-xtb.txt
%%DATADIR%%/param_gfn1-xtb.txt
%%DATADIR%%/param_gfn2-xtb.txt
%%DATADIR%%/param_ipea-xtb.txt
