I don't remember how to do perfectly COOP analysis. You would define the pairs of atoms wich are bonded. May be? Thus, for each atom you can define the orbitals of each atom wich participate in a determinated bond. Sorry, but now I can't help you any more. I will try to check my inputs files and help you.
> Yes, though almost: > > I've got a COOP analysis but I want to know if I can assign an energy > to each COOP curve (i.e pair of orbitals). So, for example, if I've > got s-s and s-p COOP curves, which "dominates" (if either) in energy > terms. If I've got competing bonding/antibonding states, I want to say > which is dominant. > > 2011/6/3 Gregorio García Moreno <[email protected]>: >> If I have understood your question, the COOP analysis may be a good >> choice. >> See for example: >> PCCP, 2011, 13, 10091. >> In this paper, within of electronic structure section, a coop analysis >> has >> been made. >> I hope that it may be useful >> >> El 6/3/2011 12:14 PM, Ian Shuttleworth escribió: >>> >>> Is there any way of doing bond energy analysis in SIESTA - more >>> specifically, the partitioning of the bond energy into contributions >>> from each pair of orbitals? >>> >>> With thanks >>> >>> Ian Shuttleworth >>> >> >> > > > > -- > "You are standing in an open field west of a white house, with a > boarded front door. There is a small mailbox here." >
