Atom energy fitting #415
Atom energy fitting #415
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Add experimental atomization energies, geometries, and zero-point vibrational energies from CCCBDB.
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I will probably update the wB97M-V reference data for all of the species in the reference database before this gets merged. Hopefully after we have the frequency scaling factor. |
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I recalculated the wB97M-V/def2-TZVPD enthalpies using the newly fitted atom energies and the newly added frequency scaling factor. The new enthalpies were calculated based on the updated atom enthalpies in #416. Everything looks pretty good to me; the wrong atom enthalpy for Br that I fixed in #416 significantly improved the calculation for Br2. Before this gets merged, I also want to include BACs for wB97M-V/def2-TZVPD, but I think we're almost there. |
amarkpayne
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One minor comment, but this looks ready to go to me. Go ahead and remove the temporary commit--let's get this PR in first--it doesn't need the Py branch to function
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Both this PR and the Py PR look ready to go. Go ahead and remove the temporary commit from this PR and push. I'll diff the branches with my local copy to make sure that everything checks out. I will then merge this PR in. At this point no other PRs on RMG-Py will pass the tests until we merge in the fitting PR.
After the database PR has been merged, remove the temporary commit from the Py PR and assuming the tests pass we will merge that one in as well.
I'll comment on the shared group chat that we will temporarily be hogging the merging pipeline
Adds new CCCBDB reference data to the species that will be used for atom energy fitting (experimental geometries, atomization enegies, and zero-point energies). Corresponds to ReactionMechanismGenerator/RMG-Py#1950.
Also adds the updated atom energies for wB97M-V/def2-TZVPD.