Molcas Forum

stratis

Member

Registered: 2022-05-20

Posts: 5

Coordinates for each grid point for generatd cube file

Hello,

Based on my understanding, a cube file contains the wavefunction value at each grid point. How can we find the coordinates for each grid point?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Coordinates for each grid point for generatd cube file

In line 3 you have the origin of the grid (G), and in lines 4-6 you have the 3 axes of each cell (lx, ly, lz). The value with indices ix iy iz (starting from 0) corresponds to coordinates G+ix*lx+iy*ly+iz*lz. There might be an offset of half a cell in some direction, I'd suggest experimenting with a simple H atom calculation to find out where the node/cusp of the orbitals is located.

See http://paulbourke.net/dataformats/cube/

stratis

Member

Registered: 2022-05-20

Posts: 5

Re: Coordinates for each grid point for generatd cube file

Thanks!