2025-06-18 JAC/LW Check-In

Sage Full Dataset Archival

• More thoughts? Will implement all changes in SOP before updating existing Zenodo drafts.

  • JC: could try linking current directory in Docker image

  • LW: if you can do that in 5-10 min, that would be ideal, but otherwise let’s not overthink this

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Multi-reference methods in Psi4

Setting active space is not straightforward, I found a paper to automate determining the active space I’m not sure how implementing it would go yet.

Geometry optimization is another question…

• For multi reference methods the active space changes with geometry, and the active space is more finicky than I thought

• A few papers suggest optimizing high spin geometry with TDDFT… I’m about to look into that.

• Will characterize these options and talk to Richard on Monday.

OpenFE Partial Charge Meeting

More useful than I expected

Zenhub

Keep where it is:

Added Tickets:

• Release MLPepper RECAP Optimization Fragments v1.1 (make a QDS issue?)

• Apply Zenodo SOP to MLPepper

• Apply Zenodo SOP to OpenFF ESP Fragment Conformers

• Apply Zenodo SOP to TorsionNet500

• Apply Zenodo SOP to OpenFF Rowley Biaryl

Proposed Tickets:

Move to In Progress:

Close Tickets: