Hi everyone,
I have a technical issue regarding with generating the "Radius of gyration" of the spin density from maybe cube files of cp2k.
The "Radius of gyration" of one electron basically indicates how much this electron is spreading its density in the e.g. cystall. In fact, there are a lot of cp2k related studies mentioned such information, yet I just donot know where to find and how to calculate it from cp2k output files.
I konw "Multiwfn software" can do this but it needs files that contain Gaussian type functions (GTFs) in the cube files.
So my question is do I have to write a code, or is there any software can do this for me from any of cp2k output files?
Thx in advance,
Haibei