Hello, your Videos are highly useful. can you please make a video on how to calculate the Fukui function of a molecule, starting from Avogadro drawing..🙏
Hi, thanks for the suggestion. I have done this but I didn't know they were called Fukui functions. I am quite busy lately, so I don't know when I will have the time. But there is a good tutorial on this in here: www.orcasoftware.de/tutorials_orca/react/FUKUI.html Basically you have to export the electron density for a cation, neutral and anion with the same starting structure, and then you can subtract the densities in chemcraft. I am not sure if this can be done in Avogadro. I will check. If not, I made long ago an Octave script to read and subtract cube files, but it was not meant to reexport the results as a cube file. But I'm sure there has to be some simple program for doing operations on cube files (they are simply lists of numbers in a particular order)
Muchas gracias. muy claro!
Hello, your Videos are highly useful.
can you please make a video on how to calculate the Fukui function of a molecule, starting from Avogadro drawing..🙏
Hi, thanks for the suggestion. I have done this but I didn't know they were called Fukui functions. I am quite busy lately, so I don't know when I will have the time. But there is a good tutorial on this in here:
www.orcasoftware.de/tutorials_orca/react/FUKUI.html
Basically you have to export the electron density for a cation, neutral and anion with the same starting structure, and then you can subtract the densities in chemcraft. I am not sure if this can be done in Avogadro. I will check. If not, I made long ago an Octave script to read and subtract cube files, but it was not meant to reexport the results as a cube file. But I'm sure there has to be some simple program for doing operations on cube files (they are simply lists of numbers in a particular order)