Upload `dataset_info.yaml` for Lynn's `sciai-test-mol`
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sciai-test-mol/dataset_info.yaml
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kohn_sham:
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basis: 6-31G(2df,p)
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xc: PBE
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initialization: minao
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grid_level: 3
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prune_method: nwchem_prune
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density_fit_basis: def2-universal-jfit
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density_fit_threshold: 0
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convergence_tolerance: 1.0e-09
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use_perturbation: true
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perturbation_cfg:
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start_std: 0.1
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end_std: 0.002
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start_cycle: 4
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end_cycle: 24
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of_basis_set: ${of_basis_set}
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density_fitting_method: hartree+external_mofdft
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of_basis_set: even_tempered_2.5
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