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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Questionable radii in periodictable.py #419

Closed Gabrielgerez closed 11 months ago

Gabrielgerez commented 2 years ago

There is no specification on where the radii here come from and what units they are

robertodr commented 2 years ago

Can we change them to the Bondi-Mantina set?

stigrj commented 2 years ago

Can this be fetched from QCElemental, like @Andersmb did for the physical constants?

robertodr commented 2 years ago

Yes, that would work: they use Bondi-Mantina values for van der Waals radii. However, in PCM one needs to use 1.2 for hydrogen instead of 1.1 in the Bondi-Mantina table. I guess it's easy to fix in validate_cavity though.