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Interesting functionals to implement #16

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FNTwin opened this issue Sep 27, 2024 · 0 comments
Open

Interesting functionals to implement #16

FNTwin opened this issue Sep 27, 2024 · 0 comments

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@FNTwin
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FNTwin commented Sep 27, 2024 •
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If we are planning to expand the current selection of functional, the following methods would be nice to benchmark data generation and usage of DFT methods with expensive calculations:

  • GFN2 (link)
  • Range separated functional like wB97M
  • A basis set with valence triple-zeta and a polarization + diffuse functions
  • Corrections:
    • Dispersion correction (link)
    • A damping corrected version (link)
@FNTwin FNTwin changed the title Interesting functional to implement Interesting functionals to implement Sep 27, 2024
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