ECCE-QM: implicit solvation (C-PCM/COSMO)
Nobody has claimed this yet.
Assessment
- Difficulty
- 5/5
- Estimated time
- Over a week
- Newbie friendliness
- 15/100
Research direction
This is a maintainer-planned feature for the 9.2.0 release, so check with the maintainers before starting. Read the linked MO diagram issue #201 first, since the issue says this work comes after it. The payload names no files; the engine side and the theory settings editor are where the work would land. Done means a C-PCM or COSMO option that can be set in the Solvation section of the theory settings and carried through to the calculation.
Written by the indexing model from the issue text.
Description
ECCE-QM has no implicit solvent model. Add C-PCM or COSMO to the engine and a Solvation section to its theory settings, as the other codes' editors have.
Planned for 9.2.0, after the MO diagram work (#201).
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 21m
- Merged PRs (30d)
- 1
Getting set up
This project ships no dev container, Dockerfile or contributing guide, so setting up is up to you: start from its README, and see our first-contribution guide for the general steps.
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.
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