It is available in Siesta 3. Unless you have specific reasons, I'd advice you to upgrade your current version.
Check my separate mail for the COOP utility. Nicolas 2010/9/9 Gregorio García Moreno <gjgar...@ujaen.es> > Sincerely, Thank for your answer. > However, I have been searching in my SIESTA/Util directory, but I have not > seen any program called COOP o similar. > Can you send me the program so I compile it in my computer? > Thanks > > Gregorio > > El 09/09/2010 12:44, Nicolas Leconte escribió: > > 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 <gjgar...@ujaen.es> > >> 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 >> > >
