Multiwfn forum

Alexey

Member

Registered: 2024-06-28

Posts: 20

Topological analysis on grid without interpolation

Hello, I've discovered that the topological analysis based on a .cub file doesn't find all the bond paths (I'm using -3 BSpline interpolation). Therefore, I'd like to know if it's possible to perform a topological analysis based on a .cub file without interpolation, i.e., simply calculate the derivatives numerically on the grid?

I've attached an example where I couldn't find the bond paths between atoms 3 and 5 (water dimer) using
"High-quality grid, covering the entire system, about 1,728,000 points in total"
01_Water-Water_3_5.wfn

Last edited by Alexey (Yesterday 20:12:12)