<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Bernd, <div class=""><br class=""></div><div class="">„FM“ stands for force-matched. It is a PM6 custom parametrization for </div><div class="">aqueous systems obtained by force matching to MP2 water clusters. </div><div class="">Please see: <a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23887" class="">https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23887</a></div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 11.09.2019 um 10:28 schrieb B Goldf <<a href="mailto:jogogo...@gmail.com" class="">jogogo...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class="">Dear Teo,</div><div class=""><br class=""></div><div class="">besides PM6, PM6-FM is implemented in CP2K6.1.</div><div class="">Do you know which modification "FM" makes?</div><div class="">Is there some reference for PM6-FM?<br class=""></div><div class=""><br class=""></div><div class="">Many thank</div><div class="">Bernd</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><br class="">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 class="">good news:<br class="">with the today commit, (finally !!), there's the possibility to run <br class="">PM6 semi-empirical calculation in<br class="">CP2K (fully support for all elements) (at the moment only numerical <br class="">derivatives.. analytical will come soon).</p><p class="">bad news:<br class="">In the original version of PM6 there are some terms that make the <br class="">heat of formation a discontinuous function of<br class="">the nuclei positions (are just correction terms, constants that <br class="">become zero for different topological configurations) that<br class="">we didn't implement. Therefore for few situations there could be <br class="">discrepancies between the heat of formation of CP2K<br class="">and the one of MOPAC (but the electronic energy should anyway be the <br class="">same (within numerical errors (see below)).<br class="">An example is H-CC-H, that has a constant correction term to the heat <br class="">of formation of the triple bond that becomes<br class="">zero when the triple bond is broken (it's just a step function).</p><p class="">Why have been these terms omitted?<br class="">Simply because there's no trace of them in the PM6 paper.</p><p class="">I'm sure that there could be other hidden corrections/parameters not <br class="">explicitly mentioned in the paper (classical correction<br class="">like the one for correcting the sp2 pyramidalization, that we didn't <br class="">implement as well), so in case of big discrepancies<br class="">compared with MOPAC2007 feel free to post here your input file and a <br class="">short description of the problem.</p><p class="">What does it mean big discrepancies?<br class="">These are the values for the heat of formation (kcalmol) of the <br class="">following systems (CP2K/MOPAC2007)</p><p class="">HCl (17.0356/17.0345)<br class="">BrCl (2113.534/2113.493)<br class="">TiO (202.714/202.633)</p><p class="">If you have some discrepancy larger than the ones above, check always <br class="">the value of the electronic energy that<br class="">must anyway be VERY similar (the only difference is in the way we <br class="">compute integrals.. so just kind of numerical<br class="">errors, totally negligible).<br class="">Have fun!!</p><p class="">Teo<br class=""></p><div class=""><br class="webkit-block-placeholder"></div><div class=""><br class="webkit-block-placeholder"></div><div class=""><br class="webkit-block-placeholder"></div><div class=""><br class="webkit-block-placeholder"></div><div class=""><br class="webkit-block-placeholder"></div><div class=""><br class="webkit-block-placeholder"></div><div class=""><br class="webkit-block-placeholder"></div></blockquote></div><div style="font-family: Helvetica; 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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div> </div> <br class=""></body></html>