Natural bond order

Natural bond order

Postby negoty » Fri Jul 29, 2016 9:02 am

Dear all,

My question is this: is there a way to obtain the natural bond order matrix including ionic and covalent contributions without having to perform a NRT analysis?

My problem is that I'd like such a matrix for my molecule but unfortunately it seems too large and NRT search is unsuccessful.

All the best
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