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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-07-15 20:01:01
- 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?
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#2 2022-07-16 08:31:32
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,009
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.
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#3 2022-07-28 14:55:10
- stratis
- Member
- Registered: 2022-05-20
- Posts: 5
Re: Coordinates for each grid point for generatd cube file
Thanks!
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