NCBOND keyword problems

NCBOND keyword problems

Postby ktpob » Fri Oct 31, 2014 6:02 am

Hi,

I'm trying to calculate bonding interactions between actinide centres and arene rings in the η6 bonding regime, and being new to NBO I did a fair amount of searching before coming across the NCBOND keyword. However, although it says this is new to NBO 6.0, and I'm using NBO 6.0, when I type "NCBOND" into the .47 files the output is returning with a message saying it doesn't recognise the NCBOND keyword.

Does anybody have a solution to this? Alternatively, is there another way of probing these types of bonds using NBO analysis because I've seen examples in the literature where people have done this before NBO 6.0 was available, only the papers don't tell me exactly how this was achieved.

Many thanks

ktpob
ktpob
 
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