<div dir="ltr"><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small">Hi,</div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><br></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif">I am familiar with the related wB97X-functionals by Head-Gordon, unfortunately not with those containing VV10 dispersion corrections like wB97(M)-V. Your</font><font face="Verdana, Arial, Helvetica, sans-serif"> XC_FUNCTIONAL section is correct.</font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif">Use the following INTERACTION_POTENTIAL section</font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif"><div>        &INTERACTION_POTENTIAL</div><div>          # Chose it a bit less than half the shortest nearest-neighbour distance (i.e. cubic box with a=4 A, cutoff = 1.99 A; or cp2k starts complaining)</div><div>          CUTOFF_RADIUS 4.0</div><div>          # c_sr V_sr + V_lr = c_sr V_Coul+(1-c_sr) V_lr</div><div>          SCALE_LONGRANGE 0.833 </div><div>          SCALE_COULOMB 0.167  # Affects the scaling of the truncated potential for periodic systems</div><div>          # For non-periodic systems use MIX_CL instead</div><div>          POTENTIAL_TYPE MIX_CL_TRUNC</div><div>          T_C_G_DATA t_c_g.dat</div><div>        &END INTERACTION_POTENTIAL</div></font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif">Finally, you miss the VDW-section to include the VV10 correction (See </font><u style="font-size:12.8px"><font color="#0000ff"><a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J" style="color:rgb(0,0,255)" target="_blank">https://groups.google.<wbr>com/forum/#!searchin/cp2k/<wbr>wb97x%7Csort:date/cp2k/<wbr>JEvnnfAEgPY/oryDShPd_w0J</a></font></u><font face="Verdana, Arial, Helvetica, sans-serif">). They used something like this</font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">      &vdW_POTENTIAL</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">         DISPERSION_FUNCTIONAL NON_LOCAL</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">         &NON_LOCAL</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">           TYPE RVV10</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">           PARAMETERS 6.3 0.0093</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">           VERBOSE_OUTPUT</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">           KERNEL_FILE_NAME /path/to/your/VV10/table/<wbr>rVV10_kernel_table.dat</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">           CUTOFF  150</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">         &END NON_LOCAL</font></div><div style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><font color="#222222">      &END vdW_POTENTIAL</font></div></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif">To my knowledge, cp2k provides only </font><span style="font-size:12.8px">parameters</span><span style="font-size:12.8px"> </span><span style="font-size:12.8px">for the rVV10 model, not for the VV10 model. You should test wether the rVV10 parameters are suitable. You might have a further look at the discussions to the wB97X-V functional in this forum. (<a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J" target="_blank">https://groups.google.com/<wbr>forum/#!searchin/cp2k/wb97x%<wbr>7Csort:date/cp2k/JEvnnfAEgPY/<wbr>oryDShPd_w0J</a>, <a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/VsG6j38wdwI/rsJYd0ZpBwAJ" target="_blank">https://groups.<wbr>google.com/forum/#!searchin/<wbr>cp2k/wb97x|sort:date/cp2k/<wbr>VsG6j38wdwI/rsJYd0ZpBwAJ</a>, <a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/le-ojRVXWa0/acojYhQ0AwAJ" target="_blank">http<wbr>s://groups.google.com/forum/#!<wbr>searchin/cp2k/wb97x|sort:date/<wbr>cp2k/le-ojRVXWa0/acojYhQ0AwAJ</a>)</span></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><span style="font-size:12.8px">There are also some examples to test wB97X-V. According to the paper where wB97M-V was published, you might try some of the databases or the dissociation curve of this functional (benzene-argon-dimer) depending on what you can afford. When I tested some functionals, dissociation curves can be a good choice because the shape differs between different functionals as well as optimal distances and bonding energies.</span></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><span style="font-size:12.8px">I think Juerg wrote in one of the mentioned threads that you should test the different parts (DFT, HF, VV10) of the functional seperately. Because there are different flavours of that functional (B97, wB97X, wB97X-V, these functionals with different dispersion corrections), there should not be a problem to find reference data.</span></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif"><br></font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif">regards</font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif"><br></font></div><div style="color:rgb(0,0,0);font-family:"Default Sans Serif",Verdana,Arial,Helvetica,sans-serif;font-size:small"><font face="Verdana, Arial, Helvetica, sans-serif">Frederick</font></div></div>