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Dear Radsci,<div><br><div><div>On 12 Mar 2008, at 00:34, radsci2008 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">In binaries compiled without libint, PM6 gives errors for structures</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">with many of the elements for which there are parameters, with the</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">traceback indicating a sourcefile with "_exchange" in its name.<span class="Apple-converted-space"> </span>As I</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">recall cp2k depends on libint for exchange; is lack of libint the</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">reason for the PM6 error, or is it unrelated?</font></p> </blockquote></div></div><div><br></div><div>It is unrelated. Libint is used only for the hybrid-functionals in DFT (to evaluate the exact HF exchange).</div><div>In PM6 libint is not used. Moreover PM6 is still under HIGHLY development status. </div><div>Wouldn't suggest you to use it for the time being.</div><div><br></div><div>In particular at the moment PM6 "should" work only for the non-d and non-f element. Transition metals are not supported yet.</div><div><br class="webkit-block-placeholder"></div><div>Teo</div><div><br class="webkit-block-placeholder"></div></body></html>