CHANGELOG.md
CITATION.cff
CONTRIBUTING.md
DATA_LICENSE.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
docs/correlated-providers.md
docs/installation.md
docs/intensity-conventions.md
docs/nmode-vci.md
docs/running-validations.md
docs/examples/current-package-state.md
scripts/compare_validation_reports.py
scripts/expand_nh3_three_mode.py
scripts/generate_nh3_three_mode.py
scripts/validate_archived_grids.py
scripts/validate_nh3_three_mode.py
src/pyscf_vscf/__init__.py
src/pyscf_vscf/__main__.py
src/pyscf_vscf/_arrays.py
src/pyscf_vscf/_artifacts.py
src/pyscf_vscf/_identity.py
src/pyscf_vscf/assignments.py
src/pyscf_vscf/cache.py
src/pyscf_vscf/cli.py
src/pyscf_vscf/constants.py
src/pyscf_vscf/coordinates.py
src/pyscf_vscf/dvr.py
src/pyscf_vscf/electronic.py
src/pyscf_vscf/harmonic.py
src/pyscf_vscf/io.py
src/pyscf_vscf/kinetic.py
src/pyscf_vscf/molecule.py
src/pyscf_vscf/multilevel.py
src/pyscf_vscf/nmode.py
src/pyscf_vscf/report_compare.py
src/pyscf_vscf/settings.py
src/pyscf_vscf/spectra.py
src/pyscf_vscf/surfaces.py
src/pyscf_vscf/transition_moments.py
src/pyscf_vscf/validation.py
src/pyscf_vscf/variational.py
src/pyscf_vscf/vci.py
src/pyscf_vscf/vscf.py
src/pyscf_vscf.egg-info/PKG-INFO
src/pyscf_vscf.egg-info/SOURCES.txt
src/pyscf_vscf.egg-info/dependency_links.txt
src/pyscf_vscf.egg-info/entry_points.txt
src/pyscf_vscf.egg-info/requires.txt
src/pyscf_vscf.egg-info/top_level.txt
src/pyscf_vscf/backends/__init__.py
src/pyscf_vscf/backends/pyscf.py
src/pyscf_vscf/backends/pyscf_correlated.py
src/pyscf_vscf/examples/__init__.py
src/pyscf_vscf/examples/nmode_vci.py
src/pyscf_vscf/examples/vscf_two_mode.py
src/pyscf_vscf/workflows/__init__.py
src/pyscf_vscf/workflows/harmonic.py
src/pyscf_vscf/workflows/optimization.py
src/pyscf_vscf/workflows/scans.py
validation_data/README.md
validation_data/convergence_report.json
validation_data/manifest.json
validation_data/orca_stretch_intensity_benchmarks.json
validation_data/geometries/D2O.pyscf_opt.mmol
validation_data/geometries/H2O.pyscf_opt.mmol
validation_data/geometries/HDO.pyscf_opt.mmol
validation_data/grids/D2O_2d_41x41_wb97x_aug-cc-pVTZ_d4.npz
validation_data/grids/H2O_2d_41x41_wb97x_aug-cc-pVTZ_d4.npz
validation_data/grids/HDO_2d_41x41_wb97x_aug-cc-pVTZ_d4.npz
validation_data/logs/D2O_2d_41x41.log
validation_data/logs/H2O_2d_41x41.log
validation_data/logs/HDO_2d_41x41.log
validation_data/nh3_three_mode/generation_25.log
validation_data/nh3_three_mode/generation_31.log
validation_data/nh3_three_mode/generation_31_wide.log
validation_data/nh3_three_mode/generation_37_wider.log
validation_data/nh3_three_mode/generation_43_widest.log
validation_data/nh3_three_mode/generation_49_converged.log
validation_data/nh3_three_mode/generation_summary_25.json
validation_data/nh3_three_mode/generation_summary_31.json
validation_data/nh3_three_mode/generation_summary_31_wide.json
validation_data/nh3_three_mode/generation_summary_37_wider.json
validation_data/nh3_three_mode/generation_summary_43_widest.json
validation_data/nh3_three_mode/generation_summary_49_converged.json
validation_data/nh3_three_mode/manifest.json
validation_data/nh3_three_mode/nh3_initial.xyz
validation_data/nh3_three_mode/nh3_optimized.xyz
validation_data/nh3_three_mode/nh3_pair_12_25x25.npz
validation_data/nh3_three_mode/nh3_pair_12_31x31.npz
validation_data/nh3_three_mode/nh3_pair_12_31x31_wide.npz
validation_data/nh3_three_mode/nh3_pair_12_37x37_wider.npz
validation_data/nh3_three_mode/nh3_pair_12_43x43_widest.npz
validation_data/nh3_three_mode/nh3_pair_12_49x49_converged.npz
validation_data/nh3_three_mode/nh3_pair_13_25x25.npz
validation_data/nh3_three_mode/nh3_pair_13_31x31.npz
validation_data/nh3_three_mode/nh3_pair_13_31x31_wide.npz
validation_data/nh3_three_mode/nh3_pair_13_37x37_wider.npz
validation_data/nh3_three_mode/nh3_pair_13_43x43_widest.npz
validation_data/nh3_three_mode/nh3_pair_13_49x49_converged.npz
validation_data/nh3_three_mode/nh3_pair_23_25x25.npz
validation_data/nh3_three_mode/nh3_pair_23_31x31.npz
validation_data/nh3_three_mode/nh3_pair_23_31x31_wide.npz
validation_data/nh3_three_mode/nh3_pair_23_37x37_wider.npz
validation_data/nh3_three_mode/nh3_pair_23_43x43_widest.npz
validation_data/nh3_three_mode/nh3_pair_23_49x49_converged.npz
validation_data/nh3_three_mode/report.json
validation_data/nh3_three_mode/report_coarse_13_diagnostic.json
validation_data/nh3_three_mode/report_window_030_diagnostic.json