<div dir="ltr"><div>Thank you so very much Juerg! </div><div> </div><div> On Friday, 13 February 2015 10:15:49 UTC, jgh wrote:</div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;">Hi - for the hydrogen bond damping you have the parameter HB_SR_GAMMA in the DFTB section of the input. The U_a and U_b parameters in your formula come directly from the SK files (eta(0)). - For the DFTB3 correction (DIAGONAL ONLY!!!!) the parameters can be set in the KIND section (DFTB3_PARAM). - The vdW D3 correction reads parameters from dftd3.dat, this is an adaptation of the official file by Grimme. You can change the settings of the parameters in the input from the DFTB/PARAMETER section. However, only the original damping function is available (no BJ-damping) and C9 terms are switched off. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="Q1LDwCgP7iAJ">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="Q1LDwCgP7iAJ">cp...@googlegroups.com</a> wrote: -----To: <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="Q1LDwCgP7iAJ">cp...@googlegroups.com</a> From: Linc Sent by: <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="Q1LDwCgP7iAJ">cp...@googlegroups.com</a> Date: 02/12/2015 12:57AM Subject: [CP2K:6090] DFTB3 and DFTB-D3 Dear CP2K developers/users, I noticed that since version 2.6 CP2K has incorporated the 3rd order correction to DFTB and also included the D3 dispersion corrections. Just to make sure I understand the implementation correctly, I wish to ask the following two questions. (1) The function for damping hydrogen bonds takes the form of exp[ -((U_a+U_b)/2)^HB_SR_PARAM * r_ab ]. If I want to use the 3OB Slater-Koster files, then HB_SR_PARAM should be 4.0 as specified by the 3OB parameter set. But, the question is: if/how can I define the Hubbard parameters U_a and U_b? I guess CP2K has default values for them, but would it be possible to specify them by the user? FYI, Eq. 7 in J. Chem. Theory Comput., 2013, 9 (1), pp 338. (1) Regarding the D3 corrections for DFTB, can I assume that the dftd3.dat file, provided under ./cp2k-2.6.0/data/, contain the DFTB-compatible parameters as used by S. Grimme in J. Phys. Chem. Lett., 2014, 5 (11), pp 1785 (if there are such parameters at all - sorry, haven't gone through all the relevant literature). Many thanks in advance for any information/help on these questions! Best regards,Linc -- 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 onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="Q1LDwCgP7iAJ">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" rel="nofollow" gdf-obfuscated-mailto="Q1LDwCgP7iAJ">cp...@googlegroups.com</a>. Visit this group at <a onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;" href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow">http://groups.google.com/group/cp2k</a>. For more options, visit <a onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;" href="https://groups.google.com/d/optout" target="_blank" rel="nofollow">https://groups.google.com/d/optout</a>. </blockquote></div>