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anindyaanindya 

How to calculate electron overlap population using Mulliken charges in DMol3?

I have run Energy calculation using mulliken charges in population analysis, specifying charge matrix and keeping the symmetry off. But in the result obtained I was unable to find any information in regards to either the bond order based on Mulliken charges and the overlap population. I have further, imported the the mulliken charge (charge matrix) within the structure, but could find no addition information except the atomic charges. I have tried to import, total electron density as well to see if any additional information is available, but could not find anything new. 

Please kindly help me to find a solution to this problem. 

Regards

Anindya 

Felix HankeFelix Hanke
Hi, 
to calculate the bond orders, you'll have to edit the input file and add the line 'bond_order on' - see documentation. Then you can assign the bond orders on the finished structure document from the DMol3 analysis dialog. 
Best, 
Felix
Felix HankeFelix Hanke
PS: I missed this the first time around, but the bond orders can also be requested from the UI. Actually, they will be calculated whenever this is possible (not for periodics though). For molecules, please make sure that symmetry is off to get bond orders.