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Compact automatic auxiliary basis sets #336

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susilehtola opened this issue Mar 7, 2024 · 0 comments
Open

Compact automatic auxiliary basis sets #336

susilehtola opened this issue Mar 7, 2024 · 0 comments

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@susilehtola
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Spawned from #281:

  1. more compact sets can be produced by trying out some random iterations; this is what my reference implementation in ERKALE does.
  2. in J. Chem. Theory Comput. 19, 6242 (2023) I showed that the automatically generated sets can be significantly contracted without losing accuracy; one just needs to do a singular value decomposition
  3. for straightforward ground state total energy calculations, one can throw out the high-angular momentum functions
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