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
