Driver | Approver | Contributors | Stakeholder |
|---|---|---|---|
Objective | Benchmark QM theory for FF training data |
Due date |
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Key outcomes | To answer some questions:
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Status |
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A wide range of density functional methods and a large number of basis sets are available to derive the electronic structure and properties of molecules. Estimating the accuracy of calculation method for desired properties, and choosing a method with a low computational cost, need a comprehensive evaluation of the methods on a test set of representative molecules. Conformational energies have been benchmarked before by Lee-Ping (link) and B3LYP-D3BJ/DZVP level of theory has been chosen for building OpenFF force fields. There are still some unanswered questions on
whether this is a good choice for charged molecules?
any density-driven or delocalization errors creep up in torsion scans as shown in Burke’s papers (https://dx.doi.org/10.1021/acs.jpclett.1c00426 )
how good it is in describing problematic chemistries, like
biaryl torsion barriers (http://dx.doi.org/10.1021/ct5004725 ).
chalcogen, halogen interactions (http://doi.org/10.1021/acs.jctc.1c00006 ). Strong polarizability from these elements induce strong dispersion interactions, and there is a need to check on how the current level of theory is performing and whether the dispersion corrections are good enough to compensate for that.
and non covalent interactions in general.
transferability of accuracy shown in density functional benchmarks with larger basis sets (from literature) to smaller basis sets?
Must have:
Accuracy of torsional profiles, accuracy of dipole and quadrupole moments, comparison of computational performance of methods
Nice to have:
Specific chemistry insights viz., molecules containing iodine, bromine, selenium, arsenic (roxarsone, tetraphenylarsonium, …)
Not in scope:
Add anything you don't want to include
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Milestone | Owner | Deadline | Status |
|---|---|---|---|
Initial set of molecules (selection criteria for molecules, selection criteria for additional mols, qca-dataset-location) | |||
Dataset tracking
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Analysis scripts for torsions comparison, dipole, quadrupole comparisons (repo link) | |||
Submit an initial written review and propose any additional work to be done |
Add links to relevant research and any other key documents
Lee-Ping’s benchmark of conformational energies on MPCONF196 set (link) and discussion about DZVP (link)
Lee-Ping’s benchmark with the new basis set configuration that addresses the Iodine issue raised by Bill Swope (link).
Some initial summary on current DFT benchmarks from literature (link)
