Add $van_der_waals input block to QCInput #2133
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…into qcinput-vdw
samblau
approved these changes
May 4, 2021
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I'm fine with it as-is. It's a little awkward, but it would also be a little awkward to shoehorn mode into the van_der_waals dict. |
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Summary
Adds support for custom vdW radii to
QCInputandQChemDictSet. These radii are used in the construction of PCM cavities and when calculating charges.TODO
vdw_modekwarg that I had to add. This construction is a little bit awkward. An alternative would be to include a special 'mode' key in thevan_der_waalsdict. Please let me know if you have a preference.