<div>Dear Paolo,</div><div><br></div><div>Meanwhile, gradients of double-hybrid functionals are available with the RI-MP2, RI-RPA and RI-SOS-MP2 variant. Check the regtest directories tests/QS/regtest-double-hybrid*, tests/QS/regtest-ri-rpa-grad and tests/QS/regtest-sos-mp2-grad for reference. In the case of RI-RPA and RI-SOS-MP2, you should employ the master trunk if you are interested into larger systems due to numerical accuracy. For these methods, there also low-scaling variants with gradients available.</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">pa.fl...@gmail.com schrieb am Freitag, 18. November 2022 um 17:07:04 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi everyone!<br><br>Is this still valid or have there been modifications to the code?<br><div>I would also like to use the Double Hybrid DF DSD-PBEP86</div><div><br></div><div>Best,</div><div>Paolo<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 19 giugno 2013 alle 09:01:02 UTC+2 <a href data-email-masked rel="nofollow">hut...@pci.uzh.ch</a> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi <br> <br>Double hybrid functionals are available in CP2K. However, there <br>are no gradients and the computational time is orders of magnitude <br>larger than for GGA functionals. <br>Have a look at the test files in "cp2k/tests/QS/regtest-mp2" <br>for examples. You should use the RI-MP2 variation of the code. <br> <br>regards <br> <br>Juerg Hutter <br> <br>-------------------------------------------------------------- <br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a> <br>Physical Chemistry Institute FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" rel="nofollow" target="_blank">++41 44 635 6838</a> <br>University of Zurich E-mail: <a rel="nofollow">hut...@pci.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zurich, Switzerland <br>--------------------------------------------------------------- <br> <br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: ----- <br>To: <a rel="nofollow">cp...@googlegroups.com</a> <br>From: Rasoul Nasiri <br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a> <br>Date: 06/18/2013 05:41PM <br>Subject: [CP2K:4464] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT) <br> <br>Hello all, <br> <br>I'm trying to perform an AIMD simulation based on the specific DFT calculations with CP2K. <br> <br>Can I use a double hybrid functional (PBE and P86) in which dispersion effect <br> and spin-components have been taken into account? <br> <br>I'm interest to use PBE exchange, P86 correlation and D3 Grimm dispersion for my MD simulations. <br> <br>Best wishes <br> <br>Rasoul <br> <br> <br> -- <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 rel="nofollow">cp2k+uns...@googlegroups.com</a>. <br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. <br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://groups.google.com/group/cp2k&source=gmail&ust=1668875358695000&usg=AOvVaw3PVQnjJ7ItMz4V-3e1mRUc">http://groups.google.com/group/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/groups/opt_out" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/groups/opt_out&source=gmail&ust=1668875358695000&usg=AOvVaw1MIGYkaRzmzsPRLdbF302c">https://groups.google.com/groups/opt_out</a>. <br> <br> <br> <br></blockquote></div></blockquote></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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f6ec387d-24e2-4a30-a8cb-64cc054810b3n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f6ec387d-24e2-4a30-a8cb-64cc054810b3n%40googlegroups.com</a>.<br />