<div dir="ltr"><div>Dear Thomas,</div><div>Vielen Dank !</div><div>Grüße Bernd</div><div><br></div><br>On Wednesday, September 11, 2019 at 11:26:49 AM UTC+2, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear Bernd, <div><br></div><div>„FM“ stands for force-matched. It is a PM6 custom parametrization for </div><div>aqueous systems obtained by force matching to MP2 water clusters. </div><div>Please see: <a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23887" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fonlinelibrary.wiley.com%2Fdoi%2Fabs%2F10.1002%2Fjcc.23887\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE6FWQrhlq4pBJCEE1XjG2B918pZA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fonlinelibrary.wiley.com%2Fdoi%2Fabs%2F10.1002%2Fjcc.23887\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNE6FWQrhlq4pBJCEE1XjG2B918pZA';return true;">https://onlinelibrary.<wbr>wiley.com/doi/abs/10.1002/jcc.<wbr>23887</a></div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><div><blockquote type="cite"><div>Am 11.09.2019 um 10:28 schrieb B Goldf <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="_V_mOl9vBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jog...@gmail.com</a>>:</div><br><div><div dir="ltr" style="font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div>Dear Teo,</div><div><br></div><div>besides PM6, PM6-FM is implemented in CP2K6.1.</div><div>Do you know which modification "FM" makes?</div><div>Is there some reference for PM6-FM?<br></div><div><br></div><div>Many thank</div><div>Bernd</div><div><br></div><div><br></div><div><br></div><br>On Wednesday, April 30, 2008 at 5:36:50 PM UTC+2, Teo wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear All,<p>good news:<br>with the today commit, (finally !!), there's the possibility to run <br>PM6 semi-empirical calculation in<br>CP2K (fully support for all elements) (at the moment only numerical <br>derivatives.. analytical will come soon).</p><p>bad news:<br>In the original version of PM6 there are some terms that make the <br>heat of formation a discontinuous function of<br>the nuclei positions (are just correction terms, constants that <br>become zero for different topological configurations) that<br>we didn't implement. Therefore for few situations there could be <br>discrepancies between the heat of formation of CP2K<br>and the one of MOPAC (but the electronic energy should anyway be the <br>same (within numerical errors (see below)).<br>An example is H-CC-H, that has a constant correction term to the heat <br>of formation of the triple bond that becomes<br>zero when the triple bond is broken (it's just a step function).</p><p>Why have been these terms omitted?<br>Simply because there's no trace of them in the PM6 paper.</p><p>I'm sure that there could be other hidden corrections/parameters not <br>explicitly mentioned in the paper (classical correction<br>like the one for correcting the sp2 pyramidalization, that we didn't <br>implement as well), so in case of big discrepancies<br>compared with MOPAC2007 feel free to post here your input file and a <br>short description of the problem.</p><p>What does it mean big discrepancies?<br>These are the values for the heat of formation (kcalmol) of the <br>following systems (CP2K/MOPAC2007)</p><p>HCl (17.0356/17.0345)<br>BrCl (2113.534/2113.493)<br>TiO (202.714/202.633)</p><p>If you have some discrepancy larger than the ones above, check always <br>the value of the electronic energy that<br>must anyway be VERY similar (the only difference is in the way we <br>compute integrals.. so just kind of numerical<br>errors, totally negligible).<br>Have fun!!</p><p>Teo<br></p><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></blockquote></div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><br></div><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;float:none;display:inline!important">--<span> 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