README.md
RunGauExternal.sh
pyproject.toml
setup.py
elecext/__init__.py
elecext/follow_state.py
elecext/gcutil.py
elecext/geom_template.py
elecext/guess_manager.py
elecext/hessian.py
elecext/mpi_coordinator.py
elecext/normal_modes.py
elecext/parall.py
elecext/parall_hpc.py
elecext/parall_mpi.py
elecext/parall_optimized.py
elecext/parall_production.py
elecext/parall_scalable.py
elecext/print_profiler.py
elecext/profiling.py
elecext/quasi_newton.py
elecext/symmetry_engine.py
elecext/wf_overlap.py
elecext.egg-info/PKG-INFO
elecext.egg-info/SOURCES.txt
elecext.egg-info/dependency_links.txt
elecext.egg-info/entry_points.txt
elecext.egg-info/requires.txt
elecext.egg-info/top_level.txt
elecext/cli/__init__.py
elecext/cli/centralext.py
elecext/cli/create_workflow.py
elecext/cli/env_setup.py
elecext/cli/etext.py
elecext/cli/gauext.py
elecext/cli/hybridext.py
elecext/cli/hybridext_with_mod.py
elecext/cli/molproext.py
elecext/cli/molproext_ga.py
elecext/cli/molproext_ga_proj.py
elecext/cli/molproext_project.py
elecext/cli/mrcc_ext.py
elecext/cli/orcaext.py
elecext/data/mpi_config.dat
elecext/data/BasisSet/Gaussian/3F12red.gbs
elecext/data/BasisSet/Molpro/2F12plus
elecext/data/DisplacementStrategies/error_dependent.dat
elecext/data/DisplacementStrategies/error_dependent_oneside.dat
elecext/data/DisplacementStrategies/minimax.dat
elecext/data/DisplacementStrategies/reference_fc.dat
elecext/data/DisplacementStrategies/rigid_scale.dat
elecext/data/DisplacementStrategies/stepsize_scale.dat
elecext/data/Gaussian/ending.dat
elecext/data/Gaussian/preamble.dat
elecext/data/Gaussian/Ending/ending.dat
elecext/data/Gaussian/Preamble/B3LYP
elecext/data/Gaussian/Preamble/CCSD
elecext/data/Gaussian/Preamble/HF
elecext/data/Gaussian/Preamble/MP2
elecext/data/Gaussian/Preamble/preamble.dat
elecext/data/Gaussian/Preamble/test_pr.dat
elecext/data/MRCC/Ending/README.txt
elecext/data/MRCC/Ending/ending.dat
elecext/data/MRCC/Ending/ending_parall_n.dat
elecext/data/MRCC/Preamble/DBBS.dat
elecext/data/MRCC/Preamble/FPCS2
elecext/data/MRCC/Preamble/MP2_AN
elecext/data/MRCC/Preamble/MultiBas
elecext/data/MRCC/Preamble/PCS2
elecext/data/MRCC/Preamble/PCS2_parall_n.dat
elecext/data/MRCC/Preamble/PR_CCSDF12
elecext/data/MRCC/Preamble/PR_FNO_CCSDTF12
elecext/data/MRCC/Preamble/PR_ROCCSDF12
elecext/data/MRCC/Preamble/README.txt
elecext/data/MRCC/Preamble/TestMIX
elecext/data/MRCC/Preamble/preamble.dat
elecext/data/MRCC/Preamble/std.dat
elecext/data/MRCC/Preamble/test_hf.dat
elecext/data/Molpro/Ending/AnalyticalPCS2.dat
elecext/data/Molpro/Ending/PCS2_MolproNum
elecext/data/Molpro/Ending/PCS2c_en
elecext/data/Molpro/Ending/PCS3c_en
elecext/data/Molpro/Ending/PCS4c_en
elecext/data/Molpro/Ending/PPCS2
elecext/data/Molpro/Preamble/README.txt
elecext/data/Molpro/Preamble/preamble_AnalyticalPCS2.dat
elecext/data/Molpro/Preamble/preamble_PCS2_forces.dat
elecext/data/Molpro/Preamble/preamble_single.dat
elecext/data/Orca/ending.dat
elecext/data/Orca/preamble.dat
elecext/data/Orca/Ending/ending.dat
elecext/data/Orca/Preamble/preamble.dat
elecext/data/WorkflowTemplate/DPCS3_PCS2_workflow.gjf
elecext/data/WorkflowTemplate/Molpro/ending_PCS2.dat
elecext/data/WorkflowTemplate/Molpro/ending_PPCS2.dat
elecext/data/WorkflowTemplate/Molpro/preamble_PCS2.dat
elecext/data/WorkflowTemplate/Molpro/preamble_PPCS2.dat
tests/test_calcall_bfgs.py
tests/test_calcall_hessian.py
tests/test_calcall_mpi.py
tests/test_follow_state.py
tests/test_followstate_guess_read.py
tests/test_followstate_spatial.py
tests/test_frame_alignment.py
tests/test_gauext_guess_read.py
tests/test_geom_template.py
tests/test_merge_route_keywords.py
tests/test_parse_multistep_file.py
tests/test_route_print_level.py
tests/test_symmetrize_geometry.py
tests/test_symmetry_operation_parsing.py
tests/test_wf_overlap.py