add atom correction energies for xtb level of theory#721
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sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
Open
add atom correction energies for xtb level of theory#721sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
sevyharris wants to merge 1 commit intoReactionMechanismGenerator:mainfrom
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This adds atom corrections for GFN2-xTB.
Here's the notebook I used to run the calculations: https://github.com/sevyharris/rmg_tools/blob/main/arkane/new_lot/new_ae_xtb.ipynb
I did example calculations for methane and ethane and they look reasonable.
You can see below how the enthalpy for methane improves compared to the primaryThermoLibrary once you include atom energy corrections: