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Run open-shell species spin-polarised in DFTB+ automatically
- #64
#64
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galjos
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spin-polarized-dftbplus
MolarVerse/ThermoScreening:spin-polarized-dftbplus
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Jul 2, 2026
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Run open-shell species spin-polarised in DFTB+ automatically
#64
galjos
merged 2 commits into
main
MolarVerse/ThermoScreening:main
from
spin-polarized-dftbplus
MolarVerse/ThermoScreening:spin-polarized-dftbplus
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Run open-shell species spin-polarised in DFTB+ automatically
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Cover the full 3ob element set from the authoritative spin constants
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