Updates to Pt(111) adsorption corrections for vdWBidentates#735
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kirkbadger18 wants to merge 3 commits into
Open
Updates to Pt(111) adsorption corrections for vdWBidentates#735kirkbadger18 wants to merge 3 commits into
kirkbadger18 wants to merge 3 commits into
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Yeah, this won't work out of the box. It requires some changes to the adsorption correction routines to enable the vdW bidentate estimation routines, which will take a while to code up. |
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I have added 3 groups to the adsorptionPt111.py adsorption correction tree to handle estimating the new vdWBidentate species. This is what the new sub-tree looks like:
For some reason when I use the updates in #729 with this updated file, I still get that the thermo estimate for formate is coming from a blend of vdW species and monodentate species.
Maybe this will work itself out as I get this passing its tests