Hi everyone! Is this still valid or have there been modifications to the code? <div>I would also like to use the Double Hybrid DF DSD-PBEP86</div><div> </div><div>Best,</div><div>Paolo </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 19 giugno 2013 alle 09:01:02 UTC+2 hut...@pci.uzh.ch ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Double hybrid functionals are available in CP2K. However, there are no gradients and the computational time is orders of magnitude larger than for GGA functionals. Have a look at the test files in "cp2k/tests/QS/regtest-mp2" for examples. You should use the RI-MP2 variation of the code. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> University of Zurich E-mail: <a href data-email-masked rel="nofollow">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> From: Rasoul Nasiri Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 06/18/2013 05:41PM Subject: [CP2K:4464] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT) Hello all, I'm trying to perform an AIMD simulation based on the specific DFT calculations with CP2K. Can I use a double hybrid functional (PBE and P86) in which dispersion effect and spin-components have been taken into account? I'm interest to use PBE exchange, P86 correlation and D3 Grimm dispersion for my MD simulations. Best wishes Rasoul -- 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://groups.google.com/group/cp2k&source=gmail&ust=1668871675900000&usg=AOvVaw0N8HFY2urzcIgLti1p79Px">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/groups/opt_out&source=gmail&ust=1668871675901000&usg=AOvVaw0Hw5wZaLPvWZJmUqcnAMRm">https://groups.google.com/groups/opt_out</a>. </blockquote></div> -- 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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/94d43986-58bf-4f28-8cfd-b812e3b86e65n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/94d43986-58bf-4f28-8cfd-b812e3b86e65n%40googlegroups.com</a>.