wB97m-D3BJ
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Description
Hello,
is it possible to use the functional wB97m-D3BJ in gpu4pyscf?
It is wB97m-V with the VV10 replaced with D3(BJ). https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00842
It is available in PSI4 but I would like to use PySCF for the GPU acceleration
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reviewing how gpu4pyscf exposes density-functional functionals and compare its available wB97m-V/VV10 support with the PSI4 implementation of wB97m-D3(BJ). Use the linked paper and PySCF documentation to determine the required functional definition and GPU path. Done means wB97m-D3(BJ) can be selected in gpu4pyscf and produces validated results.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- hpc
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100