<div dir="ltr">Dear Frederick, <div><br></div><div>Great thanks for letting me know</div><div><br></div><div>Best</div><div>Tim</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 6, 2022 at 7:09 PM 'Frederick Stein' via cp2k <<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>> wrote:<br></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"><div>Dear Tim,</div><div><br></div><div>I have implemented the additional terms for meta functionals and have to correct Jürg partially:</div><div>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.</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href="mailto:timdu...@gmail.com" target="_blank">timdu...@gmail.com</a> schrieb am Mittwoch, 6. April 2022 um 01:52:19 UTC+2:<br></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">Hi Juerg, <div><br></div><div>Brilliant thanks so much for that! I will try it </div><div><br></div><div>Best</div><div>Tim</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 5, 2022 at 7:43:42 PM UTC+10 jgh wrote:<br></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">Hi Tim
<br>
<br>two very new developments (Harris functionals and 2nd derivatives for meta-functionals)
<br>make this possible. You can calculate forces and stress tensor for methods like
<br>SCAN@HF now in CP2K.
<br>Here is an input with the important sections:
<br>
<br> &XC
<br> &XC_FUNCTIONAL NONE
<br> &END XC_FUNCTIONAL
<br> &HF
<br> &END
<br> &END XC
<br> &ENERGY_CORRECTION
<br> ENERGY_FUNCTIONAL HARRIS
<br> HARRIS_BASIS ORBITAL
<br> &RESPONSE_SOLVER
<br> METHOD MO_SOLVER
<br> PRECONDITIONER FULL_SINGLE_INVERSE
<br> &END
<br> &XC
<br> &XC_FUNCTIONAL
<br> &MGGA_X_R2SCAN
<br> &END
<br> &MGGA_C_R2SCAN
<br> &END
<br> &END XC_FUNCTIONAL
<br> &END XC
<br> &END ENERGY_CORRECTION
<br>
<br>best regards
<br>
<br>Juerg
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a rel="nofollow">timdu...@gmail.com</a> <<a rel="nofollow">timdu...@gmail.com</a>>
<br>Sent: Tuesday, April 5, 2022 6:23 AM
<br>To: cp2k
<br>Subject: [CP2K:16804] Density Corrected DFT
<br>
<br>Hello,
<br>
<br>I am wondering if any knows or has implemented density corrected DFT in CP2K?
<br>
<br>As described here: <a href="https://chemrxiv.org/engage/chemrxiv/article-details/62468f9358f7af2f0eae6081" rel="nofollow" target="_blank">https://chemrxiv.org/engage/chemrxiv/article-details/62468f9358f7af2f0eae6081</a>
<br>
<br>ie compute SCAN energies with HF density?
<br>
<br>Thanks very much
<br>Tim Duignan
<br>
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