Dear users and developers, I need to quantify bond orders for an organic system in the S1 excited state computed by CC2. I have already made Turbomole generate the density containers, such as cc2-xs1d-ur-1a'-001.cao, which are read by the proper utility program, but I am at a loss whether it can produce any bon orders based on densities.
Please, point me at the right direction, or, if it is not possible within Turbomole/proper, advise me what external program I could use to extract the desired bond orders from the
correlated density of CC2.
Yours sincerely
Marcin Andrzejak
