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 <http://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]
<mailto:[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
