bkincaid256
commented
1 year ago Yes, I can go through and add them. DIRAC seems like a sensible addition, and will be quick to add for all the previous elements. I included them as we use DIRAC for optimizing the spin orbit terms of the spin orbit ccECPs and could prove useful generally.
Sincerely,
Ben Kincaid
On Thu, Sep 1, 2022 at 9:28 AM Paul R. C. Kent @.***> wrote:
@.**** approved this pull request.
I notice that this included .dirac files. If not included by mistake, can you please make .dirac files for every element for consistency?
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This PR adds all of the ccECP-soft pseudopotentials for Cr-Zn in formats for DIRAC, GAMESS, Molpro, etc. Lastly, this PR deprecates the non-standardized soft-ccECPs that were available for Co, Fe, and Mn and adds notes to the headers explaining to avoid using the deprecated formats.