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WIP: Add basic MINIX basis #129

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susilehtola
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This PR adds MINIX for H-Ar, where

  • H-He, B-Ne are MINIS (scaled MINI on BSE?)
  • Li-Be and Na-Mg are MINIS+(1p); no idea where the polarization function comes from
  • Al-Ar are MINIS+(1d); again no idea where the polarization function comes from

I got this data by email from Stefan Grimme.

Now, according to the paper, the MINIX basis set is also defined for heavier elements:

  • K-Zn is the SV basis
  • Ga-Kr is the SVP basis
  • Rb-Xe is the def2-SV(P) basis with ECPs

The SV and SVP basis sets refer to Schäfer et al, J. Chem. Phys. 1992, 97, 2571, so these must be the original Karlsruhe def-SV and def-SVP basis sets.

@bennybp please advise how to proceed

@TyBalduf
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TyBalduf commented Nov 2, 2023

In the SI for
Jan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen, Stefan Grimme; B97-3c: A revised low-cost variant of the B97-D density functional method. J. Chem. Phys. 14 February 2018; 148 (6): 064104. https://doi.org/10.1063/1.5012601

they report values computed with HF-3c for Pb2Me6 (two trimethyl lead molecules interacting) as well as metal complexes containing Ir, W, Pt, so they must also have MINIX defined for some (if not all) of the elements between Cs and Rn. Its not necessarily a concern for this pull request, since they don't see to have these additional MINIX basis functions for Cs-Rn defined/published anywhere, I just wanted to document this somewhere.

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