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    <p>Hello Sharma,</p>
    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.<br>
    <br>
    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.<br>
    <br>
    Regards<br>
    <br>
    Ben<br>
    <br>
    <div class="moz-cite-prefix">On 05/10/16 16:31, Sharma SRK Chaitanya
      Yamijala wrote:<br>
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cite="mid:CAJkCsLkTZ8qoQdQsYSzSxFK4vget+erx+5E6vv+8nPuYV1edRQ@mail.gmail.com"
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      <div dir="ltr">Dear all,
        <div><br>
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        <div>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)?</div>
        <div><br>
        </div>
        <div>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). </div>
        <div><br>
        </div>
        <div>Thanking you,</div>
        <div>Sincerely,</div>
        <div>Sharma.<br clear="all">
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    <br>
    <pre class="moz-signature" cols="72">-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, <a class="moz-txt-link-abbreviated" href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a>

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</pre>
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