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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Thu Oct 6 19:25:18 CEST 2016


Thank you, Ben.





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Thu, Oct 6, 2016 at 1:12 PM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> 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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>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
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>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
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