Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add support for multi-electron reduction #30

Open
WardLT opened this issue May 26, 2022 · 0 comments
Open

Add support for multi-electron reduction #30

WardLT opened this issue May 26, 2022 · 0 comments

Comments

@WardLT
Copy link
Collaborator

WardLT commented May 26, 2022

We are going to start moving towards multi-electron redox:

  • Add ability to MoleculeData record to express "double reduced" and "double oxidized"
  • Double-check that QCEngine can detect whether something is doublet or triplet (@ndandu, help!)
  • Make the "redox recipes" work for these
  • Run some initial molecules from the Minteer and Sigman groups to verify NWChem can compute these correctly
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant