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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.
The text was updated successfully, but these errors were encountered:
Good suggestion. We'll look at it and get back to the issue when we figured out why it doesn't work with GFN2.
Sorry, something went wrong.
marcelmbn
cplett
Albkat
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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.
The text was updated successfully, but these errors were encountered: