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

CM5 GFN2 charges #1050

Open
corinwagen opened this issue Jun 5, 2024 · 1 comment
Open

CM5 GFN2 charges #1050

corinwagen opened this issue Jun 5, 2024 · 1 comment
Assignees
@marcelmbn @cplett @Albkat
Labels
enhancement New feature or request method: xTB Related to the xTB Hamiltonian and its parametrisations

Comments

@corinwagen
Copy link

corinwagen commented Jun 5, 2024 •
edited
Loading

Is your feature request related to a problem? Please describe.
You can compute CM5 charges w/ GFN1, but not with GFN2. See discussion here.

Describe the solution you'd like
To be able to compute CM5 charges w/ GFN2.

Describe alternatives you've considered
Using GFN1 charges, but GFN2 is more accurate.

If possible state how you can assist in providing data or code to to implement the feature
no idea sorry

Additional context
xTB-CM5 charges benchmark pretty well here.
@marcelmbn marcelmbn added enhancement New feature or request method: xTB Related to the xTB Hamiltonian and its parametrisations labels Sep 2, 2024
@marcelmbn
Copy link
Member

Good suggestion. We'll look at it and get back to the issue when we figured out why it doesn't work with GFN2.

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

@marcelmbn marcelmbn

@cplett cplett

@Albkat Albkat

Labels
enhancement New feature or request method: xTB Related to the xTB Hamiltonian and its parametrisations
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
4 participants
@corinwagen @marcelmbn @cplett @Albkat