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."
