Closed Satinelamp closed 1 week ago
Hirshfeld charges is useful to analysis chemical reaction.
output Hirshfeld charges during MD at each step.
No response
I do consider that ABACUS need more population analysis method out of Mulliken
Here are more options for charge analysis. https://www.whxb.pku.edu.cn/CN/abstract/abstract27818.shtml
Background
Hirshfeld charges is useful to analysis chemical reaction.
Describe the solution you'd like
output Hirshfeld charges during MD at each step.
Task list only for developers
Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
No response
Task list for Issue attackers (only for developers)