[DFTB-Plus-User] How to generate cubes using AO coefficients and basis file

[Ben Hourahine]

Hello Sharma,

this is of course exactly what waveplot is doing. It defines a Cartesian
grid and then sums over the contributions from each AO weighted by its
coefficient in the MO. The AOs are stored as their radial values, and
their angular parts are the tesseral harmonics from Bálint's earlier reply.

The cube format itself is mostly just a simple grid, i.e. voxels. I'm
not aware of a paper specifically outlining this, as this is just a
direct discretization of the wavefunction, as expanded in a basis, onto
a grid.

Regards

Ben

On 05/10/16 16:31, Sharma SRK Chaitanya Yamijala wrote:
> Dear all,
>
> Does anyone have any experience in generating cube files using
> basis-set file (wfc.3ob-2-1.hsd) and AO coefficients (of a particular MO)?
>
> I am aware of how to use waveplot and I am not asking this. I want to
> know the procedure (for example, using voxels etc or something else)
> on how to generate (Any paper describing this would be of a great help). 
>
> Thanking you,
> Sincerely,
> Sharma.
>
>
>
>
> --------------------------------------------------------------------
> Sharma
> http://www.chem.rochester.edu/groups/huo/people/
>
>
>
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