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.

Sign up for GitHub

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

Jump to bottom

PySCF interface: ECP support #370

Closed

mkrompiec opened this issue Mar 22, 2023 · 3 comments

mkrompiec commented Mar 22, 2023

No description provided.

Owner

RagnarB83 commented Mar 22, 2023

Yes, would be good to have

Owner

RagnarB83 commented Mar 22, 2023

Added ECP option as ecp keyword.
Both basis and ecp keywords take either a string (valid basis-set or ecp-name) or a dict.

The dict then uses element symbols as keys and should point to basis-set names or ECP-names (strings).

Author

mkrompiec commented Mar 22, 2023

perfect!

mkrompiec closed this as completed

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment