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.

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

Include minimally augmented Karlsruhe sets / implement minimal augmentation #202

Open
susilehtola opened this issue Mar 2, 2021 · 1 comment · May be fixed by #204
Open

Include minimally augmented Karlsruhe sets / implement minimal augmentation #202

susilehtola opened this issue Mar 2, 2021 · 1 comment · May be fixed by #204

Comments

@susilehtola
Copy link
Contributor

(From BSE requests)

In doi:10.1007/s00214-010-0846-z Truhlar et co proposed minimally augmented Karlsruhe sets, in which diffuse s and p exponents are added by dividing the smallest existing primitive by 3.0.

This is a mechanical prescription that is very similar to Dunning's scheme, which extrapolates the exponent from the outermost two primitives.
@susilehtola
Copy link
Contributor Author

Because the procedure is general, I think it should be implemented in the Python code, not by adding the extended sets. The minimal augmentation routine should take in the spacing and the angular momenta to apply the augmentation for.

A similar scheme is also commonly used for adding extra steep exponents for e.g. magnetic properties, so this should also be possible.

@susilehtola susilehtola changed the title Include minimally augmented Karlsruhe sets Include minimally augmented Karlsruhe sets / implement minimal augmentation Mar 2, 2021
@susilehtola susilehtola linked a pull request Mar 3, 2021 that will close this issue
Open
@awvwgk awvwgk mentioned this issue Sep 17, 2024
Open
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

WIP: Implement manual augmentation susilehtola/basis_set_exchange
1 participant
@susilehtola