qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Some primitives are missing in cc-pvdz #257

Closed FreemanTheMaverick closed 1 year ago

FreemanTheMaverick commented 1 year ago

When I compared the Bagel-provided cc-pvdz.json and the cc-pvdz generated with my script (https://github.com/qsimulate-open/bagel/issues/256#issue-1341673141), I found that some primitives are missing in the former.

For example, there should be four primitives in the first S shell of H, but there are only three in the .json.

shiozaki commented 1 year ago

This is not an issue, both conventions span the same space.