<div dir="ltr">Thank you very much for the clarification<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié., 27 de nov. de 2019 a la(s) 03:33, Mohammad Alaraby (<a href="mailto:mohamma...@gmail.com">mohamma...@gmail.com</a>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi all,</div><div><br></div><div>Thanks Frederick for the useful tips. <br><br></div><div>I am failing to use M06-2X with any of the keywords you specified. I am using CP2K version 7.0 (Development Version). <br></div><div><br></div><div>With XC_HYB_MGGA_XC_M06_2X or the X or C alone, it doesn't recognize the functional. [wrong functional name]</div><div><br></div><div>any hints?</div><div><br></div><div>Regards,</div><div>Mohammad<br> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 26, 2019 at 5:36 PM Travis <<a href="mailto:polla...@gmail.com" target="_blank">polla...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>M06L is a local functional, there is no HF contribution. Just set the LIBXC section.<br></div><div><br></div><div>-T</div><div><br></div><br>On Tuesday, November 26, 2019 at 12:27:20 PM UTC-4, alejandro martinez wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Thank you very much for the information, do you have an example where the HF section is added to the input file?<br></div><br><div class="gmail_quote"><div dir="ltr">El mar., 26 de nov. de 2019 a la(s) 04:35, 'Frederick Stein' via cp2k (<a rel="nofollow">c...@googlegroups.com</a>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>Then you have to use the appropriate Libxc functional, look for the original paper (or in the Libxc source code) for the Hartree-Fock fraction and adjust the Hartree-Fock section accordingly. Unfortunately, CP2K does not ask Libxc explicitly for the parameters of the Hartree-Fock section. Thus, you have to provide the Hartree-Fock section yourself.</div><div><br></div><div>Best,</div><div><br></div><div>Frederick</div></div>
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