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Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib
- #101
#101
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galjos
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Jul 7, 2026
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Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib
#101
galjos
merged 2 commits into
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MolarVerse/ThermoScreening:main
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cclib-qm-import
MolarVerse/ThermoScreening:cclib-qm-import
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Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib
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Pin cclib < 2.0 and document the vibfreqs/linearity assumption
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