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 PySCF with DM21 functional #335

Open
jchodera opened this issue Dec 12, 2021 · 0 comments
Open

Add support for PySCF with DM21 functional #335

jchodera opened this issue Dec 12, 2021 · 0 comments

Comments

@jchodera
Copy link

Is your feature request related to a problem? Please describe.
We'd like to be able to perform QCEngine calculations using the new DM21 DFT functional.

Describe the solution you'd like
One possible solution (until DM21 is available in psi4) would be to add PySCF support with support for DM21.

Describe alternatives you've considered
Discussing potential psi4 support for DM21 here.

Additional context

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