Closed alenaizan closed 5 years ago
The current algorithm in stage2_helper._get_stage2_atoms identifies all C-H groups as groups that should be refitted in the second stage. However, not all C-H atoms should be refitted, for example R≡C-H.
stage2_helper._get_stage2_atoms
Fixed by https://github.com/cdsgroup/resp/pull/14
alenaizan
commented
5 years ago
The current algorithm in
stage2_helper._get_stage2_atomsidentifies all C-H groups as groups that should be refitted in the second stage. However, not all C-H atoms should be refitted, for example R≡C-H.