<div dir="ltr">Ok no problem thanks for letting me know Juerg<div> </div><div>Best</div><div>Tim</div><div> </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 24, 2022 at 2:12 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><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 Tim I just realized that I was wrong. We have currently implemented a Harris functional scheme that allows you to do a type of SCAN@HF, but this is not what people have done in the original paper. regards Juerg ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Tim Duignan <<a href="mailto:tim@duignan.net" target="_blank">tim@duignan.net</a>> Sent: Thursday, April 7, 2022 1:33 AM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:16818] Density Corrected DFT Dear Frederick, Great thanks for letting me know Best Tim On Wed, Apr 6, 2022 at 7:09 PM 'Frederick Stein' via cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> wrote: Dear Tim, I have implemented the additional terms for meta functionals and have to correct Jürg partially: Forces do work with meta functionals of all kind, the stress tensors do not work (you will receive an abort). I do not know why they don't yet. Best, Frederick <a href="mailto:timdu...@gmail.com" target="_blank">timdu...@gmail.com</a><mailto:<a href="mailto:timdu...@gmail.com" target="_blank">timdu...@gmail.com</a>> schrieb am Mittwoch, 6. April 2022 um 01:52:19 UTC+2: Hi Juerg, Brilliant thanks so much for that! I will try it Best Tim On Tuesday, April 5, 2022 at 7:43:42 PM UTC+10 jgh wrote: Hi Tim two very new developments (Harris functionals and 2nd derivatives for meta-functionals) make this possible. You can calculate forces and stress tensor for methods like SCAN@HF now in CP2K. Here is an input with the important sections: &XC &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &END &END XC &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS HARRIS_BASIS ORBITAL &RESPONSE_SOLVER METHOD MO_SOLVER PRECONDITIONER FULL_SINGLE_INVERSE &END &XC &XC_FUNCTIONAL &MGGA_X_R2SCAN &END &MGGA_C_R2SCAN &END &END XC_FUNCTIONAL &END XC &END ENERGY_CORRECTION best regards Juerg ________________________________________ From: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> on behalf of <a href="mailto:timdu...@gmail.com" target="_blank">timdu...@gmail.com</a> <<a href="mailto:timdu...@gmail.com" target="_blank">timdu...@gmail.com</a>> Sent: Tuesday, April 5, 2022 6:23 AM To: cp2k Subject: [CP2K:16804] Density Corrected DFT Hello, I am wondering if any knows or has implemented density corrected DFT in CP2K? As described here: <a href="https://chemrxiv.org/engage/chemrxiv/article-details/62468f9358f7af2f0eae6081" rel="noreferrer" target="_blank">https://chemrxiv.org/engage/chemrxiv/article-details/62468f9358f7af2f0eae6081</a> ie compute SCAN energies with HF density? Thanks very much Tim Duignan -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Buns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Buns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>>. 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