[DFTB-Plus-User] Geometry Optimization fails

[Jerry Tanoury]

Dear Forum,
I am trying to optimize the geometry of the structure in the attached xyz file.  I have also attached my dftb_in.hsd input file.  The structure has taken from a pre-optimization done with GFN2 using Grimme's XTB software. The problem is that the Mg and Cl atoms crash into each other.  The charges for Mg and Cl seem wrong.  Is there another set of parameters I should use for this job?

Thank you for the help,
Jerry

Gerald J. Tanoury, Ph.D.
Principal Scientific Fellow
Vertex Pharmaceuticals
50 Northern Avenue
Boston, MA 02210
Office: 617-341-6219
Cell: 508-740-4986
jerry_tanoury at vrtx.com<mailto:jerry_tanoury at vrtx.com>
www.vrtx.com<http://www.vrtx.com/>



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