Multiwfn forum

Hi!

I just started using multiwfn and I want to calculate the gyration radius of a spin density in cube file format (system contains water molecules and an excess electron). I tried the following instructions (manual 3.8):

200 // Other function (Part 2)
11 // The present function
3 // Select a real space function
5 // Spin density
2 // Calculate center of spin density
y // Take the calculated center for evaluating various data in option 1
1 // Evaluate various data for spin density

First, there no spin density option for me to select. Also, if I choose options 1 or 100 (electron density or user defined function) the output value does not make any sense.

My spin density file was generated by cp2k and the calculation used periodic boundary conditions. Does anyone know how should I proceed to get the correct value for the gyration radius?