python3-basis_set_exchange-0.11-4.fc42 in Fedora 42
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Package Info
🠗 Changelog
🠗 Dependencies
🠗 Provides
🠗 Files
Changelog
| Date | Author | Change |
|---|---|---|
| 2025-03-11 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.11-4 | - Drop %tox and -t flag in %pyproject_buildrequires. |
| 2025-03-01 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.11-3 | - Remove spurious files. |
| 2025-02-28 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.11-2 | - Switch to pypi source to have all necessary files in the tarball. - Add missing buildrequires. |
| 2025-02-28 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.11-1 | - First release. |
Dependencies
- python3 = 3.13
- python3-argcomplete
- python3.9 = 3.13
Provides
- python-basis_set_exchange
- python3-basis_set_exchange
- python3.13-basis_set_exchange
- python3.13dist(basis-set-exchange)
- python3dist(basis-set-exchange)
Files
- usr/
- bin/
- bse
- bsecurate
- lib/
- python3.13/
- site-packages/
- basis_set_exchange/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- api.cpython-313.opt-1.pyc
- api.cpython-313.pyc
- bundle.cpython-313.opt-1.pyc
- bundle.cpython-313.pyc
- compose.cpython-313.opt-1.pyc
- compose.cpython-313.pyc
- convert.cpython-313.opt-1.pyc
- convert.cpython-313.pyc
- fileio.cpython-313.opt-1.pyc
- fileio.cpython-313.pyc
- ints.cpython-313.opt-1.pyc
- ints.cpython-313.pyc
- lut.cpython-313.opt-1.pyc
- lut.cpython-313.pyc
- manip.cpython-313.opt-1.pyc
- manip.cpython-313.pyc
- memo.cpython-313.opt-1.pyc
- memo.cpython-313.pyc
- misc.cpython-313.opt-1.pyc
- misc.cpython-313.pyc
- notes.cpython-313.opt-1.pyc
- notes.cpython-313.pyc
- printing.cpython-313.opt-1.pyc
- printing.cpython-313.pyc
- references.cpython-313.opt-1.pyc
- references.cpython-313.pyc
- skel.cpython-313.opt-1.pyc
- skel.cpython-313.pyc
- sort.cpython-313.opt-1.pyc
- sort.cpython-313.pyc
- validator.cpython-313.opt-1.pyc
- validator.cpython-313.pyc
- api.py
- bundle.py
- cli/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- bse_cli.cpython-313.opt-1.pyc
- bse_cli.cpython-313.pyc
- bse_handlers.cpython-313.opt-1.pyc
- bse_handlers.cpython-313.pyc
- bsecurate_cli.cpython-313.opt-1.pyc
- bsecurate_cli.cpython-313.pyc
- bsecurate_handlers.cpython-313.opt-1.pyc
- bsecurate_handlers.cpython-313.pyc
- check.cpython-313.opt-1.pyc
- check.cpython-313.pyc
- common.cpython-313.opt-1.pyc
- common.cpython-313.pyc
- complete.cpython-313.opt-1.pyc
- complete.cpython-313.pyc
- bse_cli.py
- bse_handlers.py
- bsecurate_cli.py
- bsecurate_handlers.py
- check.py
- common.py
- complete.py
- compose.py
- convert.py
- curate/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- add_basis.cpython-313.opt-1.pyc
- add_basis.cpython-313.pyc
- compare.cpython-313.opt-1.pyc
- compare.cpython-313.pyc
- compare_report.cpython-313.opt-1.pyc
- compare_report.cpython-313.pyc
- diff.cpython-313.opt-1.pyc
- diff.cpython-313.pyc
- graph.cpython-313.opt-1.pyc
- graph.cpython-313.pyc
- metadata.cpython-313.opt-1.pyc
- metadata.cpython-313.pyc
- misc.cpython-313.opt-1.pyc
- misc.cpython-313.pyc
- add_basis.py
- compare.py
- compare_report.py
- diff.py
- graph.py
- metadata.py
- misc.py
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- blaudeau/
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- ccj/
- CCJ-PV5Z.0.element.json
- CCJ-PV5Z.0.json
- CCJ-PVDZ.0.element.json
- CCJ-PVDZ.0.json
- CCJ-PVQZ.0.element.json
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- cologne/
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- Cologne_DKH2.0.json
- crenb/
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- CRENBL-ECP.0.json
- CRENBL.0.element.json
- CRENBL.0.json
- CRENBS-ECP.0.element.json
- CRENBS-ECP.0.json
- CRENBS.0.element.json
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- d-aug-cc-pV5Z.0.table.json
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- demon2k/
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- deMon2k-DZVP-GGA.1.json
- dfo/
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- DFO+-NRLMOL.1.json
- DFO-1-BHS.1.element.json
- DFO-1-BHS.1.json
- DFO-1.1.element.json
- DFO-1.1.json
- DFO-2.1.element.json
- DFO-2.1.json
- DFO-NRLMOL.1.element.json
- DFO-NRLMOL.1.json
- dgauss/
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- DGAUSS-A1COULOMB.0.element.json
- DGAUSS-A1COULOMB.0.json
- DGAUSS-A1EXCHANGE.0.element.json
- DGAUSS-A1EXCHANGE.0.json
- DGAUSS-A2COULOMB.0.element.json
- DGAUSS-A2COULOMB.0.json
- DGAUSS-A2EXCHANGE.0.element.json
- DGAUSS-A2EXCHANGE.0.json
- DGAUSS-DZVP.0.element.json
- DGAUSS-DZVP.0.json
- DGAUSS-DZVP2.0.element.json
- DGAUSS-DZVP2.0.json
- DGAUSS-TZVP.0.element.json
- DGAUSS-TZVP.0.json
- bse_v0/
- dhf-ECP.0.table.json
- dhf-ECP.metadata.json
- dhf-ECP.notes
- dhf-QZVP.0.table.json
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- dhf-SVP.notes
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- dunhay_SV.0.table.json
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- dunhay_SVP_diffuse_rydberg.metadata.json
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- dunhay_SV_rydberg.metadata.json
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- dunhay_SV_rydberg2.notes
- dunhay_TZ.0.table.json
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- dunning/
- aug-cc-pV5+dZ.1.element.json
- aug-cc-pV5Z.1.element.json
- aug-cc-pV6Z.1.element.json
- aug-cc-pVD+dZ.1.element.json
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- aug-seg-cc-pVQZ-PP.1.json
- aug-seg-cc-pVTZ-PP.1.element.json
- aug-seg-cc-pVTZ-PP.1.json
- aug-seg-cc-pwCV5Z-PP.1.element.json
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- aug-seg-cc-pwCVDZ-PP.1.element.json
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- aug-seg-cc-pwCVQZ-PP.1.json
- aug-seg-cc-pwCVTZ-PP.1.element.json
- aug-seg-cc-pwCVTZ-PP.1.json
- bse_v0/
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- aug-cc-pCVDZ.0.element.json
- aug-cc-pCVQZ.0.element.json
- aug-cc-pCVTZ.0.element.json
- aug-cc-pV5+dZ.0.element.json
- aug-cc-pV5Z.0.element.json
- aug-cc-pV6Z.0.element.json
- aug-cc-pV7Z.0.element.json
- aug-cc-pV7Z.0.json
- aug-cc-pVD+dZ.0.element.json
- aug-cc-pVDZ.0.element.json
- aug-cc-pVQ+dZ.0.element.json
- aug-cc-pVQZ.0.element.json
- aug-cc-pVT+dZ.0.element.json
- aug-cc-pVTZ.0.element.json
- aug-cc-pwCV5Z.0.element.json
- aug-cc-pwCVDZ.0.element.json
- aug-cc-pwCVQZ.0.element.json
- aug-cc-pwCVTZ.0.element.json
- aug-pV7Z.0.element.json
- cc-pCV5Z-coreval.0.json
- cc-pCV5Z.0.element.json
- cc-pCV5Z.0.json
- cc-pCVDZ-coreval.0.json
- cc-pCVDZ.0.element.json
- cc-pCVQZ-coreval.0.json
- cc-pCVQZ.0.element.json
- cc-pCVTZ-coreval.0.json
- cc-pCVTZ.0.element.json
- cc-pV5+dZ-add.0.json
- cc-pV5+dZ-diffuse.0.json
- cc-pV5+dZ.0.element.json
- cc-pV5Z-TM-add.0.json
- cc-pV5Z-add.0.json
- cc-pV5Z-diffuse.0.json
- cc-pV5Z-diffuse2.0.json
- cc-pV5Z.0.element.json
- cc-pV5Z.0.json
- cc-pV6Z-diffuse.0.json
- cc-pV6Z-diffuse2.0.json
- cc-pV6Z.0.element.json
- cc-pV6Z.0.json
- cc-pV8Z.0.element.json
- cc-pV8Z.0.json
- cc-pV9Z.0.element.json
- cc-pV9Z.0.json
- cc-pVD+dZ-add.0.json
- cc-pVD+dZ-diffuse.0.json
- cc-pVD+dZ.0.element.json
- cc-pVDZ-add.0.json
- cc-pVDZ-diffuse.0.json
- cc-pVDZ-diffuse2.0.json
- cc-pVDZ.0.element.json
- cc-pVDZ.0.json
- cc-pVDZ_segopt.0.element.json
- cc-pVDZ_segopt.0.json
- cc-pVQ+dZ-add.0.json
- cc-pVQ+dZ-diffuse.0.json
- cc-pVQ+dZ.0.element.json
- cc-pVQZ-TM-add.0.json
- cc-pVQZ-add.0.json
- cc-pVQZ-diffuse.0.json
- cc-pVQZ-diffuse2.0.json
- cc-pVQZ.0.element.json
- cc-pVQZ.0.json
- cc-pVQZ_segopt.0.element.json
- cc-pVQZ_segopt.0.json
- cc-pVT+dZ-add.0.json
- cc-pVT+dZ-diffuse.0.json
- cc-pVT+dZ.0.element.json
- cc-pVTZ-TM-add.0.json
- cc-pVTZ-add.0.json
- cc-pVTZ-diffuse.0.json
- cc-pVTZ-diffuse2.0.json
- cc-pVTZ.0.element.json
- cc-pVTZ.0.json
- cc-pVTZ_segopt.0.element.json
- cc-pVTZ_segopt.0.json
- cc-pwCV5Z-TM-add.0.json
- cc-pwCV5Z-tight.0.json
- cc-pwCV5Z.0.element.json
- cc-pwCV5Z.0.json
- cc-pwCVDZ-tight.0.json
- cc-pwCVDZ.0.element.json
- cc-pwCVQZ-TM-add.0.json
- cc-pwCVQZ-tight.0.json
- cc-pwCVQZ.0.element.json
- cc-pwCVTZ-TM-add.0.json
- cc-pwCVTZ-tight.0.json
- cc-pwCVTZ.0.element.json
- d-aug-cc-pV5Z.0.element.json
- d-aug-cc-pV6Z.0.element.json
- d-aug-cc-pVDZ.0.element.json
- d-aug-cc-pVQZ.0.element.json
- d-aug-cc-pVTZ.0.element.json
- pV6Z.0.element.json
- pV6Z.0.json
- pV7Z-diffuse.0.json
- pV7Z.0.element.json
- pV7Z.0.json
- cc-pV5+dZ-add.1.json
- cc-pV5+dZ-diffuse.1.json
- cc-pV5+dZ.1.element.json
- cc-pV5Z-add.1.json
- cc-pV5Z-base.1.json
- cc-pV5Z-diffuse.1.json
- cc-pV5Z.1.element.json
- cc-pV5Z.1.json
- cc-pV6Z-diffuse.1.json
- cc-pV6Z.1.element.json
- cc-pV6Z.1.json
- cc-pVD+dZ-add.1.json
- cc-pVD+dZ-diffuse.1.json
- cc-pVD+dZ.1.element.json
- cc-pVDZ-add.1.json
- cc-pVDZ-base.1.json
- cc-pVDZ-diffuse.1.json
- cc-pVDZ.1.element.json
- cc-pVDZ.1.json
- cc-pVQ+dZ-add.1.json
- cc-pVQ+dZ-diffuse.1.json
- cc-pVQ+dZ.1.element.json
- cc-pVQZ-add.1.json
- cc-pVQZ-base.1.json
- cc-pVQZ-diffuse.1.json
- cc-pVQZ.1.element.json
- cc-pVQZ.1.json
- cc-pVT+dZ-add.1.json
- cc-pVT+dZ-diffuse.1.json
- cc-pVT+dZ.1.element.json
- cc-pVTZ-add.1.json
- cc-pVTZ-base.1.json
- cc-pVTZ-diffuse.1.json
- cc-pVTZ.1.element.json
- cc-pVTZ.1.json
- seg-cc-pV5Z-PP.1.element.json
- seg-cc-pV5Z-PP.1.json
- seg-cc-pVDZ-PP.1.element.json
- seg-cc-pVDZ-PP.1.json
- seg-cc-pVQZ-PP.1.element.json
- seg-cc-pVQZ-PP.1.json
- seg-cc-pVTZ-PP.1.element.json
- seg-cc-pVTZ-PP.1.json
- seg-cc-pwCV5Z-PP.1.element.json
- seg-cc-pwCV5Z-PP.1.json
- seg-cc-pwCVDZ-PP.1.element.json
- seg-cc-pwCVDZ-PP.1.json
- seg-cc-pwCVQZ-PP.1.element.json
- seg-cc-pwCVQZ-PP.1.json
- seg-cc-pwCVTZ-PP.1.element.json
- seg-cc-pwCVTZ-PP.1.json
- dunning_dk/
- bse_v0/
- aug-cc-pCVDZ-DK.0.element.json
- aug-cc-pCVQZ-DK.0.element.json
- aug-cc-pCVTZ-DK.0.element.json
- aug-cc-pV5Z-DK.0.element.json
- aug-cc-pVDZ-DK.0.element.json
- aug-cc-pVQZ-DK.0.element.json
- aug-cc-pVTZ-DK.0.element.json
- aug-cc-pwCV5Z-DK.0.element.json
- aug-cc-pwCVQZ-DK.0.element.json
- aug-cc-pwCVTZ-DK.0.element.json
- cc-pCVDZ-DK.0.element.json
- cc-pCVQZ-DK.0.element.json
- cc-pCVTZ-DK.0.element.json
- cc-pV5Z-DK-diffuse.0.json
- cc-pV5Z-DK.0.element.json
- cc-pV5Z-DK.0.json
- cc-pVDZ-DK-diffuse.0.json
- cc-pVDZ-DK.0.element.json
- cc-pVDZ-DK.0.json
- cc-pVDZ-DK3.0.element.json
- cc-pVDZ-DK3.0.json
- cc-pVQZ-DK-diffuse.0.json
- cc-pVQZ-DK.0.element.json
- cc-pVQZ-DK.0.json
- cc-pVQZ-DK3-add.0.json
- cc-pVQZ-DK3-base.0.json
- cc-pVQZ-DK3.0.element.json
- cc-pVTZ-DK-diffuse.0.json
- cc-pVTZ-DK.0.element.json
- cc-pVTZ-DK.0.json
- cc-pVTZ-DK3-add.0.json
- cc-pVTZ-DK3-base.0.json
- cc-pVTZ-DK3.0.element.json
- cc-pwCV5Z-DK.0.element.json
- cc-pwCV5Z-DK.0.json
- cc-pwCVDZ-DK3-tight.0.json
- cc-pwCVDZ-DK3.0.element.json
- cc-pwCVQZ-DK.0.element.json
- cc-pwCVQZ-DK.0.json
- cc-pwCVQZ-DK3-tight.0.json
- cc-pwCVQZ-DK3.0.element.json
- cc-pwCVTZ-DK.0.element.json
- cc-pwCVTZ-DK.0.json
- cc-pwCVTZ-DK3-tight.0.json
- cc-pwCVTZ-DK3.0.element.json
- bse_v0/
- dunning_dk3/
- aug-cc-pVDZ-DK3.1.element.json
- aug-cc-pVDZ-DK3.1.json
- aug-cc-pVQZ-DK3.1.element.json
- aug-cc-pVQZ-DK3.1.json
- aug-cc-pVTZ-DK3.1.element.json
- aug-cc-pVTZ-DK3.1.json
- aug-cc-pwCVDZ-DK3.1.element.json
- aug-cc-pwCVDZ-DK3.1.json
- aug-cc-pwCVQZ-DK3.1.element.json
- aug-cc-pwCVQZ-DK3.1.json
- aug-cc-pwCVTZ-DK3.1.element.json
- aug-cc-pwCVTZ-DK3.1.json
- cc-pVDZ-DK3.1.element.json
- cc-pVDZ-DK3.1.json
- cc-pVQZ-DK3.1.element.json
- cc-pVQZ-DK3.1.json
- cc-pVTZ-DK3.1.element.json
- cc-pVTZ-DK3.1.json
- cc-pwCVDZ-DK3.1.element.json
- cc-pwCVDZ-DK3.1.json
- cc-pwCVQZ-DK3.1.element.json
- cc-pwCVQZ-DK3.1.json
- cc-pwCVQZ-DK3.2.element.json
- cc-pwCVQZ-DK3.2.json
- cc-pwCVTZ-DK3.1.element.json
- cc-pwCVTZ-DK3.1.json
- dunning_f12/
- bse_v0/
- cc-pCVDZ-F12.0.element.json
- cc-pCVDZ-F12.0.json
- cc-pCVQZ-F12.0.element.json
- cc-pCVQZ-F12.0.json
- cc-pCVTZ-F12.0.element.json
- cc-pCVTZ-F12.0.json
- cc-pVDZ-F12.0.element.json
- cc-pVDZ-F12.0.json
- cc-pVQZ-F12.0.element.json
- cc-pVQZ-F12.0.json
- cc-pVTZ-F12.0.element.json
- cc-pVTZ-F12.0.json
- cc-pV5Z-F12(rev2).1.element.json
- cc-pV5Z-F12(rev2).1.json
- cc-pV5Z-F12.1.element.json
- cc-pV5Z-F12.1.json
- cc-pVDZ-F12(rev2).1.element.json
- cc-pVDZ-F12(rev2).1.json
- cc-pVQZ-F12(rev2).1.element.json
- cc-pVQZ-F12(rev2).1.json
- cc-pVTZ-F12(rev2).1.element.json
- cc-pVTZ-F12(rev2).1.json
- bse_v0/
- dunning_f12_fit/
- bse_v0/
- cc-pCVDZ-F12-OPTRI.0.element.json
- cc-pCVDZ-F12-OPTRI.0.json
- cc-pCVDZ-F12-RIFIT.0.element.json
- cc-pCVDZ-F12-RIFIT.0.json
- cc-pCVQZ-F12-OPTRI.0.element.json
- cc-pCVQZ-F12-OPTRI.0.json
- cc-pCVQZ-F12-RIFIT.0.element.json
- cc-pCVQZ-F12-RIFIT.0.json
- cc-pCVTZ-F12-OPTRI.0.element.json
- cc-pCVTZ-F12-OPTRI.0.json
- cc-pCVTZ-F12-RIFIT.0.element.json
- cc-pCVTZ-F12-RIFIT.0.json
- cc-pVDZ-F12-OPTRI.0.element.json
- cc-pVDZ-F12-OPTRI.0.json
- cc-pVQZ-F12-OPTRI.0.element.json
- cc-pVQZ-F12-OPTRI.0.json
- cc-pVTZ-F12-OPTRI.0.element.json
- cc-pVTZ-F12-OPTRI.0.json
- cc-pVDZ-F12-OPTRI+.1.element.json
- cc-pVDZ-F12-OPTRI+.1.json
- cc-pVQZ-F12-OPTRI+.1.element.json
- cc-pVQZ-F12-OPTRI+.1.json
- cc-pVTZ-F12-OPTRI+.1.element.json
- cc-pVTZ-F12-OPTRI+.1.json
- bse_v0/
- dunning_fit/
- aug-cc-pV5Z-RIFIT.1.element.json
- aug-cc-pV6Z-RIFIT.1.element.json
- aug-cc-pVDZ-RIFIT.1.element.json
- aug-cc-pVQZ-RIFIT.1.element.json
- aug-cc-pVTZ-RIFIT.1.element.json
- aug-cc-pwCV5Z-RIFIT.1.element.json
- aug-cc-pwCVDZ-RIFIT.1.element.json
- aug-cc-pwCVQZ-RIFIT.1.element.json
- aug-cc-pwCVTZ-RIFIT.1.element.json
- bse_v0/
- aug-cc-pV5Z-OPTRI.0.element.json
- aug-cc-pV5Z-OPTRI.0.json
- aug-cc-pV5Z-RIFIT.0.element.json
- aug-cc-pV6Z-RIFIT.0.element.json
- aug-cc-pVDZ-OPTRI.0.element.json
- aug-cc-pVDZ-OPTRI.0.json
- aug-cc-pVDZ-RIFIT.0.element.json
- aug-cc-pVQZ-OPTRI.0.element.json
- aug-cc-pVQZ-OPTRI.0.json
- aug-cc-pVQZ-RIFIT.0.element.json
- aug-cc-pVTZ-OPTRI.0.element.json
- aug-cc-pVTZ-OPTRI.0.json
- aug-cc-pVTZ-RIFIT.0.element.json
- aug-cc-pVTZ-RIFIT.0.json
- aug-cc-pwCV5Z-RIFIT.0.element.json
- aug-cc-pwCVDZ-RIFIT.0.element.json
- aug-cc-pwCVQZ-RIFIT.0.element.json
- aug-cc-pwCVTZ-RIFIT.0.element.json
- cc-pV5Z-RIFIT-diffuse.0.json
- cc-pV5Z-RIFIT-tight.0.json
- cc-pV5Z-RIFIT.0.element.json
- cc-pV5Z-RIFIT.0.json
- cc-pV6Z-RIFIT-diffuse.0.json
- cc-pV6Z-RIFIT.0.element.json
- cc-pV6Z-RIFIT.0.json
- cc-pVDZ-RIFIT-diffuse.0.json
- cc-pVDZ-RIFIT-tight.0.json
- cc-pVDZ-RIFIT.0.element.json
- cc-pVDZ-RIFIT.0.json
- cc-pVQZ-RIFIT-diffuse.0.json
- cc-pVQZ-RIFIT-tight.0.json
- cc-pVQZ-RIFIT.0.element.json
- cc-pVQZ-RIFIT.0.json
- cc-pVTZ-RIFIT-diffuse.0.json
- cc-pVTZ-RIFIT-tight.0.json
- cc-pVTZ-RIFIT.0.element.json
- cc-pVTZ-RIFIT.0.json
- cc-pwCV5Z-RIFIT.0.element.json
- cc-pwCVDZ-RIFIT.0.element.json
- cc-pwCVQZ-RIFIT.0.element.json
- cc-pwCVTZ-RIFIT.0.element.json
- cc-pV5Z-JKFIT.1.element.json
- cc-pV5Z-JKFIT.1.json
- cc-pV5Z-RIFIT-diffuse.1.json
- cc-pV5Z-RIFIT.1.element.json
- cc-pV5Z-RIFIT.1.json
- cc-pV6Z-RIFIT-diffuse.1.json
- cc-pV6Z-RIFIT.1.element.json
- cc-pV6Z-RIFIT.1.json
- cc-pVDZ-RIFIT-diffuse.1.json
- cc-pVDZ-RIFIT.1.element.json
- cc-pVDZ-RIFIT.1.json
- cc-pVQZ-JKFIT.1.element.json
- cc-pVQZ-JKFIT.1.json
- cc-pVQZ-RIFIT-diffuse.1.json
- cc-pVQZ-RIFIT.1.element.json
- cc-pVQZ-RIFIT.1.json
- cc-pVTZ-JKFIT.1.element.json
- cc-pVTZ-JKFIT.1.json
- cc-pVTZ-RIFIT-diffuse.1.json
- cc-pVTZ-RIFIT.1.element.json
- cc-pVTZ-RIFIT.1.json
- cc-pwCV5Z-RIFIT-diffuse.1.json
- cc-pwCV5Z-RIFIT.1.element.json
- cc-pwCV5Z-RIFIT.1.json
- cc-pwCVDZ-RIFIT-diffuse.1.json
- cc-pwCVDZ-RIFIT.1.element.json
- cc-pwCVDZ-RIFIT.1.json
- cc-pwCVQZ-RIFIT-diffuse.1.json
- cc-pwCVQZ-RIFIT.1.element.json
- cc-pwCVQZ-RIFIT.1.json
- cc-pwCVTZ-RIFIT-diffuse.1.json
- cc-pwCVTZ-RIFIT-diffuse_bross2013a.1.json
- cc-pwCVTZ-RIFIT.1.element.json
- cc-pwCVTZ-RIFIT.1.json
- cc-pwCVTZ-RIFIT_bross2013a.1.json
- dunning_hay/
- cadpac-tz2p.1.element.json
- cadpac-tz2p.1.json
- dunhay-diffuse.0.json
- dunhay-polarization.0.json
- dunhay-rydberg.0.json
- dunhay-rydberg2.0.json
- dunhay_DZ.0.element.json
- dunhay_DZ.0.json
- dunhay_DZP.0.element.json
- dunhay_DZP_diffuse.0.element.json
- dunhay_DZP_rydberg.0.element.json
- dunhay_DZ_rydberg.0.element.json
- dunhay_DZ_rydberg2.0.element.json
- dunhay_SV.0.element.json
- dunhay_SV.0.json
- dunhay_SVP.0.element.json
- dunhay_SVP_diffuse.0.element.json
- dunhay_SVP_diffuse_rydberg.0.element.json
- dunhay_SVP_rydberg.0.element.json
- dunhay_SV_rydberg.0.element.json
- dunhay_SV_rydberg2.0.element.json
- dunhay_TZ.0.element.json
- dunhay_TZ.0.json
- dunning_pp/
- bse_v0/
- STUTTGART-MCDHF-RSC-ECP.0.json
- aug-cc-pV5Z-PP.0.element.json
- aug-cc-pVDZ-PP.0.element.json
- aug-cc-pVQZ-PP.0.element.json
- aug-cc-pVTZ-PP.0.element.json
- aug-cc-pwCV5Z-PP.0.element.json
- aug-cc-pwCVDZ-PP.0.element.json
- aug-cc-pwCVQZ-PP.0.element.json
- aug-cc-pwCVTZ-PP.0.element.json
- cc-pV5Z-PP-add.0.json
- cc-pV5Z-PP-diffuse.0.json
- cc-pV5Z-PP.0.element.json
- cc-pV5Z-PP.0.json
- cc-pVDZ-PP-BSE.0.json
- cc-pVDZ-PP-diffuse.0.json
- cc-pVDZ-PP.0.element.json
- cc-pVDZ-PP.0.json
- cc-pVQZ-PP-add.0.json
- cc-pVQZ-PP-diffuse.0.json
- cc-pVQZ-PP.0.element.json
- cc-pVQZ-PP.0.json
- cc-pVTZ-PP-add.0.json
- cc-pVTZ-PP-diffuse.0.json
- cc-pVTZ-PP.0.element.json
- cc-pVTZ-PP.0.json
- cc-pwCV5Z-PP.0.element.json
- cc-pwCV5Z-PP.0.json
- cc-pwCVDZ-PP.0.element.json
- cc-pwCVDZ-PP.0.json
- cc-pwCVQZ-PP.0.element.json
- cc-pwCVQZ-PP.0.json
- cc-pwCVTZ-PP.0.element.json
- cc-pwCVTZ-PP.0.json
- bse_v0/
- dunning_pp_fit/
- bse_v0/
- aug-cc-pV5Z-PP-OPTRI.0.element.json
- aug-cc-pV5Z-PP-OPTRI.0.json
- aug-cc-pV5Z-PP-RIFIT.0.element.json
- aug-cc-pV5Z-PP-RIFIT.0.json
- aug-cc-pVDZ-PP-OPTRI.0.element.json
- aug-cc-pVDZ-PP-OPTRI.0.json
- aug-cc-pVDZ-PP-RIFIT.0.element.json
- aug-cc-pVQZ-PP-OPTRI.0.element.json
- aug-cc-pVQZ-PP-OPTRI.0.json
- aug-cc-pVQZ-PP-RIFIT.0.element.json
- aug-cc-pVTZ-PP-OPTRI.0.element.json
- aug-cc-pVTZ-PP-OPTRI.0.json
- aug-cc-pVTZ-PP-RIFIT.0.element.json
- aug-cc-pwCV5Z-PP-OPTRI.0.element.json
- aug-cc-pwCV5Z-PP-OPTRI.0.json
- aug-cc-pwCV5Z-PP-RIFIT.0.element.json
- aug-cc-pwCVDZ-PP-OPTRI.0.element.json
- aug-cc-pwCVDZ-PP-OPTRI.0.json
- aug-cc-pwCVDZ-PP-RIFIT.0.element.json
- aug-cc-pwCVQZ-PP-OPTRI.0.element.json
- aug-cc-pwCVQZ-PP-OPTRI.0.json
- aug-cc-pwCVQZ-PP-RIFIT.0.element.json
- aug-cc-pwCVTZ-PP-OPTRI.0.element.json
- aug-cc-pwCVTZ-PP-OPTRI.0.json
- aug-cc-pwCVTZ-PP-RIFIT.0.element.json
- cc-pV5Z-PP-RIFIT-diffuse.0.json
- cc-pV5Z-PP-RIFIT.0.element.json
- cc-pV5Z-PP-RIFIT.0.json
- cc-pVDZ-PP-RIFIT-diffuse.0.json
- cc-pVDZ-PP-RIFIT.0.element.json
- cc-pVDZ-PP-RIFIT.0.json
- cc-pVQZ-PP-RIFIT-diffuse.0.json
- cc-pVQZ-PP-RIFIT.0.element.json
- cc-pVQZ-PP-RIFIT.0.json
- cc-pVTZ-PP-RIFIT-diffuse.0.json
- cc-pVTZ-PP-RIFIT.0.element.json
- cc-pVTZ-PP-RIFIT.0.json
- cc-pwCV5Z-PP-RIFIT-diffuse.0.json
- cc-pwCV5Z-PP-RIFIT.0.element.json
- cc-pwCV5Z-PP-RIFIT.0.json
- cc-pwCVDZ-PP-RIFIT-diffuse.0.json
- cc-pwCVDZ-PP-RIFIT.0.element.json
- cc-pwCVDZ-PP-RIFIT.0.json
- cc-pwCVQZ-PP-RIFIT-diffuse.0.json
- cc-pwCVQZ-PP-RIFIT.0.element.json
- cc-pwCVQZ-PP-RIFIT.0.json
- cc-pwCVTZ-PP-RIFIT-diffuse.0.json
- cc-pwCVTZ-PP-RIFIT.0.element.json
- cc-pwCVTZ-PP-RIFIT.0.json
- bse_v0/
- dunning_sf/
- cc-pV5Z_FI_SF_FW.0.element.json
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- dunning_x2c/
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- dyall/
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- grimme/
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- jgauss/
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- jorge/
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- bse_v0/
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- koga/
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- koga_atomic.1.json
- koga_atomic.1.table.json
- koga_atomic.metadata.json
- lanl/
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- LANL08.0.element.json
- LANL08.0.json
- LANL08d.0.element.json
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- LANL2DZ-ECP.0.json
- LANL2DZ-diffuse.0.json
- LANL2DZ-polarization.0.json
- LANL2DZ.0.element.json
- LANL2DZ.0.json
- LANL2DZdp.0.element.json
- LANL2TZ(f).0.element.json
- LANL2TZ+.0.element.json
- LANL2TZ.0.element.json
- LANL2TZ.0.json
- MODIFIEDLANL2DZ.0.element.json
- MODIFIEDLANL2DZ.0.json
- lehtola_emd/
- ccemd-2.0.element.json
- ccemd-2.0.json
- ccemd-3.0.element.json
- ccemd-3.0.json
- coemd-2.0.element.json
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- un-ccemd-ref.0.element.json
- un-ccemd-ref.0.json
- un-pcemd-ref.0.element.json
- un-pcemd-ref.0.json
- lehtola_hgbs/
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- AHGBS-5.1.json
- AHGBS-7.1.element.json
- AHGBS-7.1.json
- AHGBS-9.1.element.json
- AHGBS-9.1.json
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- AHGBSP2-9.1.element.json
- AHGBSP2-9.1.json
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- AHGBSP3-5.1.json
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- HGBS-5.1.element.json
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- HGBS-9.1.json
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- HGBSP1-5.1.json
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- HGBSP1-9.1.json
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- HGBSP2-5.1.json
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- HGBSP3-5.1.json
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- HGBSP3-7.1.json
- HGBSP3-9.1.element.json
- HGBSP3-9.1.json
- lehtola_sap/
- sap_grasp_large.1.element.json
- sap_grasp_large.1.json
- sap_grasp_small.1.element.json
- sap_grasp_small.1.json
- sap_helfem_large.1.element.json
- sap_helfem_large.1.json
- sap_helfem_small.1.element.json
- sap_helfem_small.1.json
- m6-31G.0.table.json
- m6-31G.metadata.json
- m6-31G.notes
- m6-31GS.0.table.json
- m6-31GS.metadata.json
- m6-31GS.notes
- may-cc-pVQ+dZ.0.table.json
- may-cc-pVQ+dZ.metadata.json
- may-cc-pVQ+dZ.notes
- may-cc-pVT+dZ.0.table.json
- may-cc-pVT+dZ.metadata.json
- may-cc-pVT+dZ.notes
- nasa/
- NASA_Ames_cc-pCV5Z.0.element.json
- NASA_Ames_cc-pCV5Z.0.json
- NASA_Ames_cc-pCVQZ.0.element.json
- NASA_Ames_cc-pCVQZ.0.json
- NASA_Ames_cc-pCVTZ.0.element.json
- NASA_Ames_cc-pCVTZ.0.json
- NASA_Ames_cc-pV5Z.0.element.json
- NASA_Ames_cc-pV5Z.0.json
- NASA_Ames_cc-pVQZ.0.element.json
- NASA_Ames_cc-pVQZ.0.json
- NASA_Ames_cc-pVTZ.0.element.json
- NASA_Ames_cc-pVTZ.0.json
- orp/
- orp.1.element.json
- orp.1.json
- orp.1.table.json
- orp.metadata.json
- pV6Z.0.table.json
- pV6Z.metadata.json
- pV6Z.notes
- pV7Z.0.table.json
- pV7Z.metadata.json
- pV7Z.notes
- partridge/
- PARTRIDGE1.0.element.json
- PARTRIDGE1.0.json
- PARTRIDGE2.0.element.json
- PARTRIDGE2.0.json
- PARTRIDGE3.0.element.json
- PARTRIDGE3.0.json
- PARTRIDGE4.0.element.json
- PARTRIDGE4.0.json
- paschoal/
- NLO-V.0.element.json
- NLO-V.0.json
- NMR-DKHTZ2P.0.element.json
- NMR-DKHTZ2P.0.json
- PT-MDZP.0.element.json
- PT-MDZP.0.json
- paw/
- paw-l05.1.element.json
- paw-l05.1.json
- paw-l1-contracted.1.element.json
- paw-l1-contracted.1.json
- paw-l1.1.element.json
- paw-l1.1.json
- paw-l2-contracted.1.element.json
- paw-l2-contracted.1.json
- paw-l2.1.element.json
- paw-l2.1.json
- paw-l05.1.table.json
- paw-l05.metadata.json
- paw-l1-contracted.1.table.json
- paw-l1-contracted.metadata.json
- paw-l1.1.table.json
- paw-l1.metadata.json
- paw-l2-contracted.1.table.json
- paw-l2-contracted.metadata.json
- paw-l2.1.table.json
- paw-l2.metadata.json
- pb/
- epc-10s10p10d10f.1.element.json
- epc-10s10p10d10f.1.json
- epc-8s8p8d.1.element.json
- epc-8s8p8d.1.json
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- pb6-h.1.table.json
- pb6-h.metadata.json
- pc-0.0.table.json
- pc-0.metadata.json
- pc-0.notes
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- pc-1.notes
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- pcJ-0.0.table.json
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- pcJ-3_2006.notes
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- pcJ-4.notes
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- pcS-0.0.table.json
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- pcS-2.notes
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- pcS-3.notes
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- pcS-4.notes
- pcSseg-0.0.table.json
- pcSseg-0.1.table.json
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- pcSseg-3.notes
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- pcSseg-4.notes
- pcX-1.1.table.json
- pcX-1.metadata.json
- pcX-2.1.table.json
- pcX-2.metadata.json
- pcX-3.1.table.json
- pcX-3.metadata.json
- pcX-4.1.table.json
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- pcemd-2.0.table.json
- pcemd-2.metadata.json
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- pcemd-4.notes
- pcseg-0.0.table.json
- pcseg-0.1.table.json
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- pcseg-3.notes
- pcseg-4.0.table.json
- pcseg-4.1.table.json
- pcseg-4.metadata.json
- pcseg-4.notes
- pec/
- pecJ-1.1.element.json
- pecJ-1.1.json
- pecJ-2.1.element.json
- pecJ-2.1.json
- pecJ-1.1.table.json
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- pecJ-2.1.table.json
- pecJ-2.metadata.json
- pob/
- pob-DZVP-rev2.1.element.json
- pob-DZVP-rev2.1.json
- pob-TZVP-rev2.1.element.json
- pob-TZVP-rev2.1.json
- pob-TZVP.1.element.json
- pob-TZVP.1.json
- pob-DZVP-rev2.1.table.json
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- pob-TZVP-rev2.1.table.json
- pob-TZVP-rev2.metadata.json
- pob-TZVP.1.table.json
- pob-TZVP.metadata.json
- pople/
- 21G/
- 21G.1.json
- 3-21G-core.1.json
- 3-21G.1.json
- 5-21G.1.json
- 6-21G-core.1.json
- 6-21G-valence.1.json
- 21G.1.element.json
- 3-21G.1.element.json
- 31G/
- 31G-diffuse.1.json
- 31G-p-polarization.1.json
- 31G.1.json
- 4-31G.1.json
- 31G.1.element.json
- 31GSS.1.element.json
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- 6-311GSS-RIFIT.1.json
- 6-31G/
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- 6-31GSS-RIFIT.1.json
- 6-31PG.1.element.json
- 6-31PGS.1.element.json
- bse_v0/
- 21G.0.element.json
- 21G.0.json
- 3-21G-core.0.json
- 3-21G.0.element.json
- 3-21G.0.json
- 311G(2pd).0.element.json
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- 311G.0.json
- 311GSS.0.element.json
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- 311PPG(3pd).0.element.json
- 311PPG.0.element.json
- 311PPGSS.0.element.json
- 31G(2p)-H-BSE.0.element.json
- 31G(2p).0.element.json
- 31G(3pd)-H-BSE.0.element.json
- 31G(3pd).0.element.json
- 31G-H-BSE.0.element.json
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- 31G.0.json
- 31GSS-H-BSE.0.element.json
- 31GSS.0.element.json
- 31PPG-H-BSE.0.element.json
- 31PPGSS-H-BSE.0.element.json
- 4-31G.0.element.json
- 4-31G.0.json
- 5-21G.0.element.json
- 5-21G.0.json
- 6-21G-core.0.json
- 6-21G-valence.0.json
- 6-311G(2df).0.element.json
- 6-311G(3df).0.json
- 6-311G-2d-polarization.0.json
- 6-311G-3d-polarization.0.json
- 6-311G-d-polarization.0.json
- 6-311G-f-polarization.0.json
- 6-311G.0.element.json
- 6-311G.0.json
- 6-311GS.0.element.json
- 6-311PG(2d).0.element.json
- 6-311PG(3df).0.element.json
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- 6-31G(2df).0.element.json
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- 6-31G.0.json
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- 6-31PG.0.element.json
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- 21G/
- pople_mod/
- bse_v0/
- m6-31G.0.element.json
- m6-31G.0.json
- m6-31GS.0.element.json
- m6-31GS.0.json
- s3-21G.0.element.json
- s3-21G.0.json
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- s3-21GS.0.json
- s6-31G.0.element.json
- s6-31G.0.json
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- s6-31GS.0.json
- bse_v0/
- psx/
- psx-dz.1.element.json
- psx-dz.1.json
- psx-qz.1.element.json
- psx-qz.1.json
- psx-tz.1.element.json
- psx-tz.1.json
- psx-dz.1.table.json
- psx-dz.metadata.json
- psx-qz.1.table.json
- psx-qz.metadata.json
- psx-tz.1.table.json
- psx-tz.metadata.json
- ranasinghe/
- 2ZaPa-NR-CV.1.element.json
- 2ZaPa-NR.1.element.json
- 2ZaPa-NR.1.json
- 2zap.1.element.json
- 2zap.1.json
- 3ZaPa-NR-CV.1.element.json
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- 3ZaPa-NR.1.json
- 3zap.1.element.json
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- 6ZaPa-NR.1.json
- 6zap.1.element.json
- 6zap.1.json
- 7ZaPa-NR.1.element.json
- 7ZaPa-NR.1.json
- bse_v0/
- 2ZaPa-NR-CV.0.element.json
- 2ZaPa-NR-coreval.0.json
- 2ZaPa-NR.0.element.json
- 2ZaPa-NR.0.json
- 3ZaPa-NR-CV.0.element.json
- 3ZaPa-NR-coreval.0.json
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- 3ZaPa-NR.0.json
- 4ZaPa-NR-CV.0.element.json
- 4ZaPa-NR-coreval.0.json
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- 4ZaPa-NR.0.json
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- 5ZaPa-NR-coreval.0.json
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- s3-21G.0.table.json
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- s6-31G.0.table.json
- s6-31G.metadata.json
- s6-31G.notes
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- s6-31GS.metadata.json
- s6-31GS.notes
- sadlej/
- SADLEJ.1.element.json
- SADLEJ.1.json
- SADLEJP.1.element.json
- bse_v0/
- SADLEJ-diffuse.0.json
- SADLEJ.0.element.json
- SADLEJ.0.json
- SADLEJP.0.element.json
- sap_grasp_large.1.table.json
- sap_grasp_large.metadata.json
- sap_grasp_small.1.table.json
- sap_grasp_small.metadata.json
- sap_helfem_large.1.table.json
- sap_helfem_large.metadata.json
- sap_helfem_small.1.table.json
- sap_helfem_small.metadata.json
- sapporo/
- 2012/
- DKH3-DZP-2012-diffuse.1.element.json
- DKH3-DZP-2012-diffuse.1.json
- DKH3-DZP-2012.1.element.json
- DKH3-DZP-2012.1.json
- DKH3-QZP-2012-diffuse.1.element.json
- DKH3-QZP-2012-diffuse.1.json
- DKH3-QZP-2012.1.element.json
- DKH3-QZP-2012.1.json
- DKH3-TZP-2012-diffuse.1.element.json
- DKH3-TZP-2012-diffuse.1.json
- DKH3-TZP-2012.1.element.json
- DKH3-TZP-2012.1.json
- DZP-2012-diffuse.1.element.json
- DZP-2012-diffuse.1.json
- DZP-2012.1.element.json
- DZP-2012.1.json
- QZP-2012-diffuse.1.element.json
- QZP-2012-diffuse.1.json
- QZP-2012.1.element.json
- QZP-2012.1.json
- TZP-2012-diffuse.1.element.json
- TZP-2012-diffuse.1.json
- TZP-2012.1.element.json
- TZP-2012.1.json
- original/
- DKH3-DZP-diffuse.1.element.json
- DKH3-DZP-diffuse.1.json
- DKH3-DZP.1.element.json
- DKH3-DZP.1.json
- DKH3-QZP-diffuse.1.element.json
- DKH3-QZP-diffuse.1.json
- DKH3-QZP.1.element.json
- DKH3-QZP.1.json
- DKH3-TZP-diffuse.1.element.json
- DKH3-TZP-diffuse.1.json
- DKH3-TZP.1.element.json
- DKH3-TZP.1.json
- DZP-diffuse.1.element.json
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- DZP.1.element.json
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- QZP.1.json
- TZP-diffuse.1.element.json
- TZP-diffuse.1.json
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- TZP.1.json
- 2012/
- sarc/
- bse_v0/
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- SARC-DKH2.0.json
- SARC-ZORA.0.element.json
- SARC-ZORA.0.json
- SARC2-QZV-DKH2-JKFIT.0.element.json
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- SARC2-QZVP-DKH2.0.json
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- SARC2-QZVP-ZORA-JKFIT.0.json
- SARC2-QZVP-ZORA.0.element.json
- SARC2-QZVP-ZORA.0.json
- bse_v0/
- sauer_j/
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- 6-311PGS-J.0.json
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- sbkjc/
- bse_v0/
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- PSBKJC.0.json
- SBKJC-ECP.0.element.json
- SBKJC-ECP.0.json
- SBKJCPOLARIZEDP2D-LFK.0.element.json
- SBKJCPOLARIZEDP2D-LFK.0.json
- SBKJC_VDZ.0.element.json
- SBKJC_VDZ.0.json
- bse_v0/
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- seg-cc-pVDZ-PP.metadata.json
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- seg-cc-pwCVTZ-PP.1.table.json
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- sigmaDZHF.1.table.json
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- sigmaNZ/
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- asigmaDZ.1.json
- asigmaQZ.1.element.json
- asigmaQZ.1.json
- asigmaTZ.1.element.json
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- sigmaDZ.1.json
- sigmaDZHF.1.element.json
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- sigmaTZHF.1.table.json
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- sto/
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- STO-3G.1.json
- STO-3GS.1.element.json
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- STO-5G.1.element.json
- STO-5G.1.json
- STO-6G.1.element.json
- STO-6G.1.json
- bse_v0/
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- STO-2G.0.json
- STO-3G-polarization.0.json
- STO-3G.0.element.json
- STO-3G.0.json
- STO-3GS.0.element.json
- STO-6G.0.element.json
- STO-6G.0.json
- stuttgart/
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- STUTTGART_RLC-ECP.0.json
- STUTTGART_RLC.0.element.json
- STUTTGART_RLC.0.json
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- STUTTGART_RSC97.0.element.json
- STUTTGART_RSC97.0.json
- STUTTGART_RSC_ANO.0.element.json
- STUTTGART_RSC_ANO.0.json
- STUTTGART_RSC_SegECP.0.element.json
- STUTTGART_RSC_SegECP.0.json
- bse_v0/
- truhlar/
- bse_v0/
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- apr-cc-pVQ+dZ.0.element.json
- base/
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- wachters/
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- wachters_f.0.element.json
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- zorrilla/
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- 6-311xxG(d,p).1.json
- SBO4-DZ(d,p)-3G.1.element.json
- SBO4-DZ(d,p)-3G.1.json
- SBO4-SZ-3G.1.element.json
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- fileio.py
- ints.py
- lut.py
- manip.py
- memo.py
- misc.py
- notes.py
- printing.py
- pytest.ini
- readers/
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- __pycache__/
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- diffuse_augmentation/
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- daug-cc-pvtz.nw.ref.bz2
- qaug-cc-pvtz.nw.ref.bz2
- taug-cc-pvtz.nw.ref.bz2
- aug-cc-pvtz/
- fakedata/
- METADATA.json
- NOTES.bppfake
- REFERENCES.json
- bppfakebasis-jkfit.0.table.json
- bppfakebasis-jkfit.metadata.json
- bppfakebasis.0.table.json
- bppfakebasis.metadata.json
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- bppfakebasis-jkfit_fakeref2019a.1.json
- bppfakebasis.1.element.json
- bppfakebasis_fakeref2019a.1.json
- reader_test_data/
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- cc-pvdz(pt_sl_sf_sl_sc).0.nw.bz2
- cc-pvdz(seg-opt).0.nw.bz2
- cc-pvdz-dk.0.nw.bz2
- cc-pvdz-dk3.0.nw.bz2
- cc-pvdz-dk3.1.gbasis.bz2
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- cc-pvdz-f12.0.nw.bz2
- cc-pvdz-pp-rifit.0.nw.bz2
- cc-pvdz-pp.0.nw.bz2
- cc-pvdz-rifit.0.nw.bz2
- cc-pvdz-rifit.1.tm.bz2
- cc-pvdz-x2c.1.gbasis.bz2
- cc-pvdz.0.nw.bz2
- cc-pvdz.1.gbasis.bz2
- cc-pvqz(fi_sl_sf_sl_fw).0.nw.bz2
- cc-pvqz(fi_sl_sf_sl_lc).0.nw.bz2
- cc-pvqz(fi_sl_sf_sl_sc).0.nw.bz2
- cc-pvqz(pt_sl_sf_sl_fw).0.nw.bz2
- cc-pvqz(pt_sl_sf_sl_lc).0.nw.bz2
- cc-pvqz(pt_sl_sf_sl_sc).0.nw.bz2
- cc-pvqz(seg-opt).0.nw.bz2
- cc-pvqz-dk.0.nw.bz2
- cc-pvqz-dk3.0.nw.bz2
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- cc-pvqz-f12(rev2).1.nw.bz2
- cc-pvqz-f12-optri.0.nw.bz2
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- cc-pvqz-jkfit.1.tm.bz2
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- cc-pvqz-rifit.0.nw.bz2
- cc-pvqz-rifit.1.tm.bz2
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- cc-pvqz.0.nw.bz2
- cc-pvqz.1.gbasis.bz2
- cc-pvtz(fi_sl_sf_sl_fw).0.nw.bz2
- cc-pvtz(fi_sl_sf_sl_lc).0.nw.bz2
- cc-pvtz(fi_sl_sf_sl_sc).0.nw.bz2
- cc-pvtz(pt_sl_sf_sl_fw).0.nw.bz2
- cc-pvtz(pt_sl_sf_sl_lc).0.nw.bz2
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- cc-pvtz-f12(rev2).1.nw.bz2
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- cc-pvtz-f12.0.nw.bz2
- cc-pvtz-jkfit.1.tm.bz2
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- cc-pvtz-pp.0.nw.bz2
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- cc-pvtz.1.gbasis.bz2
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- cc-pwcv5z-pp.0.nw.bz2
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- cc-pwcvdz-dk3.0.nw.bz2
- cc-pwcvdz-dk3.1.gbasis.bz2
- cc-pwcvdz-pp-rifit.0.nw.bz2
- cc-pwcvdz-pp.0.nw.bz2
- cc-pwcvdz-rifit.0.nw.bz2
- cc-pwcvdz-rifit.1.tm.bz2
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- cc-pwcvdz.0.nw.bz2
- cc-pwcvqz-dk.0.nw.bz2
- cc-pwcvqz-dk3.0.nw.bz2
- cc-pwcvqz-dk3.1.gbasis.bz2
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- cc-pwcvqz-pp.0.nw.bz2
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- cc-pwcvqz-rifit.1.tm.bz2
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- cc-pwcvtz-dk.0.nw.bz2
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- cc-pwcvtz-pp-rifit.0.nw.bz2
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- cc-pwcvtz-rifit.1.tm.bz2
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- ccj-pv5z.0.nw.bz2
- ccj-pvdz.0.nw.bz2
- ccj-pvqz.0.nw.bz2
- ccj-pvtz.0.nw.bz2
- ccx-5z.1.gbs.bz2
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- ccx-qz.1.gbs.bz2
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- d-aug-cc-pvdz.0.nw.bz2
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- def2-mtzvpp-rij.1.tm.bz2
- def2-mtzvpp.1.tm.bz2
- def2-qzvp-rifit.1.tm.bz2
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- def2-sv(p)-jkfit.1.tm.bz2
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- def2-sv(p).1.tm.bz2
- def2-svp-rifit.1.tm.bz2
- def2-svp.0.nw.bz2
- def2-svp.1.tm.bz2
- def2-svpd-rifit.1.tm.bz2
- def2-svpd.0.nw.bz2
- def2-svpd.1.tm.bz2
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- def2-tzvp.1.tm.bz2
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- def2-tzvppd-rifit.1.tm.bz2
- def2-tzvppd.0.nw.bz2
- def2-tzvppd.1.tm.bz2
- def2-universal-jfit.1.tm.bz2
- def2-universal-jkfit.1.tm.bz2
- demon2k-dzvp-gga.1.d2k.bz2
- dfo-1-bhs.1.gbs.bz2
- dfo-1.1.gbs.bz2
- dfo-2.1.gbs.bz2
- dgauss-a1-dftjfit.0.nw.bz2
- dgauss-a1-dftxfit.0.nw.bz2
- dgauss-a2-dftjfit.0.nw.bz2
- dgauss-a2-dftxfit.0.nw.bz2
- dgauss-dzvp.0.nw.bz2
- dgauss-dzvp2.0.nw.bz2
- dgauss-tzvp.0.nw.bz2
- dhf-ecp.0.nw.bz2
- dhf-qzvp.0.nw.bz2
- dhf-qzvpp.0.nw.bz2
- dhf-sv(p).0.nw.bz2
- dhf-svp.0.nw.bz2
- dhf-tzvp.0.nw.bz2
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- dyall-acv2z.1.gbs.bz2
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- dyall-av4z.1.gbs.bz2
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- dyall-cv3z.1.gbs.bz2
- dyall-cv4z.1.gbs.bz2
- dyall-v2z.1.gbs.bz2
- dyall-v3z.1.gbs.bz2
- dyall-v4z.1.gbs.bz2
- dz (dunning-hay).0.nw.bz2
- dz + double rydberg (dunning-hay).0.nw.bz2
- dz + rydberg (dunning-hay).0.nw.bz2
- dzp (dunning-hay).0.nw.bz2
- dzp + diffuse (dunning-hay).0.nw.bz2
- dzp + rydberg (dunning-hay).0.nw.bz2
- epc-10s10p10d10f.1.gbs.bz2
- epc-8s8p8d.1.gbs.bz2
- fano-5z.1.genbas.bz2
- fano-6z.1.genbas.bz2
- fano-dz.1.genbas.bz2
- fano-qz.1.genbas.bz2
- fano-tz.1.genbas.bz2
- grimme vdzp.1.tm.bz2
- hgbs-9.1.gbs.bz2
- hgbsp1-9.1.gbs.bz2
- hgbsp2-9.1.gbs.bz2
- hgbsp3-9.1.gbs.bz2
- iglo-ii.0.nw.bz2
- iglo-iii.0.nw.bz2
- jgauss-dzp.1.c4bas.bz2
- jgauss-qz2p.1.c4bas.bz2
- jgauss-qzp.1.c4bas.bz2
- jgauss-tzp1.1.c4bas.bz2
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- jorge-adzp.1.nw.bz2
- jorge-aqzp.0.nw.bz2
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- jorge-atzp-zora.1.gbs.bz2
- jorge-atzp.0.nw.bz2
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- jorge-dzp-dkh.0.nw.bz2
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- jul-cc-pv(q+d)z.0.nw.bz2
- jul-cc-pv(t+d)z.0.nw.bz2
- jun-cc-pv(d+d)z.0.nw.bz2
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- jun-cc-pv(t+d)z.0.nw.bz2
- lanl08(d).0.nw.bz2
- lanl08(f).0.nw.bz2
- lanl08+.0.nw.bz2
- lanl08.0.nw.bz2
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- lanl2dz.0.nw.bz2
- lanl2dzdp.0.nw.bz2
- lanl2tz(f).0.nw.bz2
- lanl2tz+.0.nw.bz2
- lanl2tz.0.nw.bz2
- m6-31g.0.nw.bz2
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- mini.0.nw.bz2
- missing.py
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- nasa ames cc-pcvtz.0.nw.bz2
- nasa ames cc-pv5z.0.nw.bz2
- nasa ames cc-pvqz.0.nw.bz2
- nasa ames cc-pvtz.0.nw.bz2
- nlo-v.0.nw.bz2
- nmr-dkh (tz2p).0.nw.bz2
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- partridge uncontracted 1.0.nw.bz2
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- partridge uncontracted 3.0.nw.bz2
- partridge uncontracted 4.0.nw.bz2
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- pcseg-3.1.gbs.bz2
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- pcx-2.1.gbs.bz2
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- pcx-4.1.gbs.bz2
- pecj-1.1.genbas.bz2
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- psbkjc.0.nw.bz2
- psx-dz.1.gbs.bz2
- psx-qz.1.gbs.bz2
- psx-tz.1.gbs.bz2
- pt - mdzp.0.nw.bz2
- pv6z.0.nw.bz2
- pv7z.0.nw.bz2
- roos augmented double zeta ano.0.nw.bz2
- roos augmented triple zeta ano.0.nw.bz2
- s3-21g.0.nw.bz2
- s3-21g_st_.0.nw.bz2
- s6-31g.0.nw.bz2
- s6-31g_st_.0.nw.bz2
- sadlej pvtz.0.nw.bz2
- sadlej pvtz.1.molcas.bz2
- sadlej+.0.nw.bz2
- sadlej+.1.molcas.bz2
- sap_grasp_large.1.gbs.bz2
- sap_grasp_small.1.gbs.bz2
- sap_helfem_large.1.gbs.bz2
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- sapporo-dkh3-dzp-diffuse.1.nw.bz2
- sapporo-dkh3-dzp.1.nw.bz2
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- sapporo-dkh3-tzp-diffuse.1.nw.bz2
- sapporo-dkh3-tzp.1.nw.bz2
- sapporo-dzp-2012-diffuse.1.nw.bz2
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- sapporo-dzp-diffuse.1.nw.bz2
- sapporo-dzp.1.nw.bz2
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- sapporo-qzp-diffuse.1.nw.bz2
- sapporo-qzp.1.nw.bz2
- sapporo-tzp-2012-diffuse.1.nw.bz2
- sapporo-tzp-2012.1.nw.bz2
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- sapporo-tzp.1.nw.bz2
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- sarc2-qzvp-zora-jkfit.0.nw.bz2
- sarc2-qzvp-zora.0.nw.bz2
- sbkjc polarized (p,2d) - lfk.0.nw.bz2
- sbkjc-ecp.0.nw.bz2
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- sbo4-dz(d,p)-3g.1.gbs.bz2
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- scaled mini.0.nw.bz2
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- seg-cc-pvdz-pp.1.nw.bz2
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- wtbs.0.nw.bz2
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- x2c-sv(p)all-s.1.tm.bz2
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- x2c-svpall-s.1.tm.bz2
- x2c-svpall.0.nw.bz2
- x2c-tzvpall-2c.0.nw.bz2
- x2c-tzvpall-s.1.tm.bz2
- x2c-tzvpall.0.nw.bz2
- x2c-tzvppall-2c.0.nw.bz2
- x2c-tzvppall-s.1.tm.bz2
- x2c-tzvppall.0.nw.bz2
- steep_augmentation/
- un-aug-cc-pvtz/
- un-aug-cc-pvtz.nw.bz2
- un-aug-cc-pvtz.nw.ref.bz2
- un-daug-cc-pvtz.nw.ref.bz2
- un-taug-cc-pvtz.nw.ref.bz2
- und-aug-cc-pvtz.nw.ref.bz2
- und-daug-cc-pvtz.nw.ref.bz2
- und-taug-cc-pvtz.nw.ref.bz2
- uns-aug-cc-pvtz.nw.ref.bz2
- uns-daug-cc-pvtz.nw.ref.bz2
- uns-taug-cc-pvtz.nw.ref.bz2
- un-aug-cc-pvtz/
- test_api.py
- test_api_fail.py
- test_api_slow.py
- test_authoritative.py
- test_aux_sanity.py
- test_bib_slow.py
- test_bundle.py
- test_bundle_slow.py
- test_cli.py
- test_convert_slow.py
- test_curate.py
- test_curate2.py
- test_curate_roundtrip.py
- test_curatecli.py
- test_duplicate.py
- test_duplicate_slow.py
- test_io.py
- test_lut.py
- test_lut_slow.py
- test_manip.py
- test_manip_slow.py
- test_memo.py
- test_metadata.py
- test_misc.py
- test_printing.py
- test_qcschema.py
- test_qcschema_slow.py
- test_readers.py
- test_roles.py
- test_unused.py
- test_valid.py
- test_valid_slow.py
- test_validator.py
- test_writers.py
- truhlar/
- NOTES
- cc-pv(q+d)z/
- apr-cc-pv(q+d)z.nw.ref.bz2
- aug-cc-pv(q+d)z.nw.bz2
- jul-cc-pv(q+d)z.nw.ref.bz2
- jun-cc-pv(q+d)z.nw.ref.bz2
- may-cc-pv(q+d)z.nw.ref.bz2
- cc-pvdz/
- apr-cc-pvdz.nw.ref.bz2
- aug-cc-pvdz.nw.bz2
- jul-cc-pvdz.nw.ref.bz2
- jun-cc-pvdz.nw.ref.bz2
- may-cc-pvdz.nw.ref.bz2
- validator_test_data/
- def-tzvp.complete.bad.1.json.bz2
- def-tzvp.complete.bad.10.json.bz2
- def-tzvp.complete.bad.11.json.bz2
- def-tzvp.complete.bad.2.json.bz2
- def-tzvp.complete.bad.3.json.bz2
- def-tzvp.complete.bad.4.json.bz2
- def-tzvp.complete.bad.5.json.bz2
- def-tzvp.complete.bad.6.json.bz2
- def-tzvp.complete.bad.7.json.bz2
- def-tzvp.complete.bad.8.json.bz2
- def-tzvp.complete.bad.9.json.bz2
- def-tzvp.complete.good.1.json.bz2
- validator.py
- writers/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- bdf.cpython-313.opt-1.pyc
- bdf.cpython-313.pyc
- bsedebug.cpython-313.opt-1.pyc
- bsedebug.cpython-313.pyc
- bsejson.cpython-313.opt-1.pyc
- bsejson.cpython-313.pyc
- common.cpython-313.opt-1.pyc
- common.cpython-313.pyc
- cp2k.cpython-313.opt-1.pyc
- cp2k.cpython-313.pyc
- crystal.cpython-313.opt-1.pyc
- crystal.cpython-313.pyc
- dalton.cpython-313.opt-1.pyc
- dalton.cpython-313.pyc
- demon2k.cpython-313.opt-1.pyc
- demon2k.cpython-313.pyc
- fhiaims.cpython-313.opt-1.pyc
- fhiaims.cpython-313.pyc
- g94.cpython-313.opt-1.pyc
- g94.cpython-313.pyc
- gamess_uk.cpython-313.opt-1.pyc
- gamess_uk.cpython-313.pyc
- gamess_us.cpython-313.opt-1.pyc
- gamess_us.cpython-313.pyc
- genbas.cpython-313.opt-1.pyc
- genbas.cpython-313.pyc
- jaguar.cpython-313.opt-1.pyc
- jaguar.cpython-313.pyc
- libmol.cpython-313.opt-1.pyc
- libmol.cpython-313.pyc
- molcas.cpython-313.opt-1.pyc
- molcas.cpython-313.pyc
- molcas_library.cpython-313.opt-1.pyc
- molcas_library.cpython-313.pyc
- molpro.cpython-313.opt-1.pyc
- molpro.cpython-313.pyc
- nwchem.cpython-313.opt-1.pyc
- nwchem.cpython-313.pyc
- orca.cpython-313.opt-1.pyc
- orca.cpython-313.pyc
- pqs.cpython-313.opt-1.pyc
- pqs.cpython-313.pyc
- qchem.cpython-313.opt-1.pyc
- qchem.cpython-313.pyc
- qcschema.cpython-313.opt-1.pyc
- qcschema.cpython-313.pyc
- ricdwrap.cpython-313.opt-1.pyc
- ricdwrap.cpython-313.pyc
- turbomole.cpython-313.opt-1.pyc
- turbomole.cpython-313.pyc
- veloxchem.cpython-313.opt-1.pyc
- veloxchem.cpython-313.pyc
- write.cpython-313.opt-1.pyc
- write.cpython-313.pyc
- bdf.py
- bsedebug.py
- bsejson.py
- common.py
- cp2k.py
- crystal.py
- dalton.py
- demon2k.py
- fhiaims.py
- g94.py
- gamess_uk.py
- gamess_us.py
- genbas.py
- jaguar.py
- libmol.py
- molcas.py
- molcas_library.py
- molpro.py
- nwchem.py
- orca.py
- pqs.py
- qchem.py
- qcschema.py
- ricdwrap.py
- turbomole.py
- veloxchem.py
- write.py
- basis_set_exchange-0.11.dist-info/
- INSTALLER
- LICENSE
- METADATA
- WHEEL
- entry_points.txt
- top_level.txt
- basis_set_exchange/
- site-packages/
- python3.13/
- share/
- doc/
- python3-basis_set_exchange/
- README.md
- python3-basis_set_exchange/
- licenses/
- python3-basis_set_exchange/
- LICENSE
- python3-basis_set_exchange/
- doc/
- bin/
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