#1206 G-M partial charge calculation failing for As

open
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5
2012-10-08
2012-02-20
Rajarshi Guha
No

Looks like G-M fails on As atoms

Discussion

  • Patch applied. Pushing this report to the Bugs tracker.

    Miguel, do you think this is easily fixed? The As does not get an partial charge... is this perhaps a missing atom type?