Closed mcbennet closed 6 years ago
prckent
commented
6 years ago Please remake this - you have a recipes/recipes/...
Old potentials can be obtains from the git history if needed. If you are are truly making a "v2", they likely need a new name/suffix.
mcbennet
commented
6 years ago It looks that recipes/recipes was created by mistake, however, recipes/{atom} are all correct, therefore I will just delete recipes/recipes.
In the paper, we only shared the old versions of Cl and Ar and for consistency have only created additional versions for these atoms in the PR. I have labeled these as ccECP.S both in the paper and PR.
On Thu, Sep 13, 2018 at 8:59 AM Paul R. C. Kent notifications@github.com wrote:
Please remake this - you have a recipes/recipes/...
Old potentials can be obtains from the git history if needed. If you are are truly making a "v2", they likely need a new name/suffix.
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Chandler Bennett NCSU Department of Physics Partners III Building, Rm 133 Phone: (919) 291-6597 mcbennet@ncsu.edu
The PR contains the revised Ne-core 2nd Row ECPs along with their basis sets. Previous versions of Cl and Ar Ne-core ECPs have been saved as they offer higher accuracies in atomic excitation energies.