Hello Gregorio, A Mulliken analysis is a charge integration method (not a very accurate one though, as it is basis-dependent). Don't put to much fate in its absolute values. Bader, Hirschfeld or Voronoi analyses are more accurate. Several topics on the mailing list already discuss this.
A COHP/COOP study gives you the Crystal Orbital Overlap Population. From a qualitative point of view, it is more related to a DOS. Check the theory page on www.cohp.de for more information. To answer your question, you can use the COOP tool provided in the Util directory of SIESTA to perform this kind of calculations. You can define which orbitals you want to see their overlap and if it is bonding or anti-bonding. Add the -h option to the executable to see how to use it. Sincerely, Nicolas 2010/9/7 Gregorio García Moreno <[email protected]> > Hi all > Someone knows the needed calculations to obtain the crystal orbital overlap > pupolations. > I have calculate DOS and mulliken populations... > But, I don't know how to treat mulliken populations. > > Thanks >
