Siester's In the MPROP (i.e COOP) utility, what is the criteria for selecting an "interaction" (itemised in the screen output of the utility)?
If I run the utility to select perhaps just one ion core pair and calculate the COOP between them, I find sometimes I get a large number of "interactions" and correspondingly a large COOP interaction. This happens even if the bond length is very accurately specified to include only one pair of cores. Normalising the COOP curve by the number of interactions does (as might be suspected) reduce the problem, but this is not really systematic. So, when the bond length is specified in the input file to the MPROP utility is there maybe some "softening" parameter for this length, which then picks up other ion core pairs? Looking at the code I cant see one. My problem is that I want to compare bond orders of particular bonds appearing in different environments. I therefore need to definitely pick out these bonds in the MPROP (COOP) analysis. With thanks Ian Shuttleworth
