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

Ben Hourahine benjamin.hourahine at strath.ac.uk
Thu Oct 6 19:12:49 CEST 2016

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.



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/
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20161006/94c747b8/attachment.html>

More information about the DFTB-Plus-User mailing list