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  • #13

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Created Mar 29, 2022 by Adrea Snow@adreasnow

Implementation of new functionals

Hey ChronusQ team, In my research group, we work largely with ionic liquids and organic molecules, and are pretty fond of these DFT functionals, and would love to see them implemented in order to be able to use effectively use your NEO implementation:

  • revPBE
  • M06-2X
  • ωB97X-D
  • ωB97M-V

I recognise that implementing each of these may become a bit tedious, but may I suggest looking at integrating LibXC for their large selection?

Thank you, Adrea

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