QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on March 25, 2015, 13:56

Title: bond order
Post by: HIMANI on March 25, 2015, 13:56

how can we calculate bond order?

Title: Re: bond order
Post by: kstokbro on April 1, 2015, 11:39

You must calculate a Mulliken population object and then ask the object for the mulliken population per bond (must be done in a script)

see
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.mullikenpopulation.html