<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Joe, <div class=""><br class=""></div><div class="">this should be correct. However, be aware that this is a reparametrization of the original B97 XC functional </div><div class="">to be used in conjunction with the D3 correction. In CP2K that latter has to be explicitly enabled, it is not </div><div class="">implicit when just activating activating B97_GRIMME. </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 31.12.2021 um 21:24 schrieb mdsimula...@<a href="http://gmail.com" class="">gmail.com</a> <<a href="mailto:mdsimulationgroup@gmail.com" class="">mdsimulationgroup@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Hi,<div class=""><br class=""></div><div class="">Are B97GRIMME and B97_GRIMME the same thing...they are found here: <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/BECKE97.html" class="">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/BECKE97.html</a></div><div class=""><br class=""></div><div class="">Thanks,</div><div class="">Joe</div><div class=""><br class="webkit-block-placeholder"></div>

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