<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: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;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 href="javascript:" target="_blank" gdf-obfuscated-mailto="UEqev5tMBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">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>

<p></p>

-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UEqev5tMBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/499c8742-bff8-4edd-9a12-880f178a6643%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/499c8742-bff8-4edd-9a12-880f178a6643%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/499c8742-bff8-4edd-9a12-880f178a6643%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/499c8742-bff8-4edd-<wbr>9a12-880f178a6643%<wbr>40googlegroups.com</a>.<br>
</blockquote></div>
</blockquote></div>