Hello,<div><br /></div><div>In this input did you try to apply wB97-D or wB97X-D3.. I am trying to use
wB97-D so any feed back can be useful for me</div><div><br /></div><div>Best </div><div><br /></div><div>Işılay<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">28 Haziran 2017 Çarşamba tarihinde saat 17:30:42 UTC+2 itibarıyla John Herr şunları yazdı:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">I'm trying to get the wB97X-D functional working in cp2k-4.1. I have already compiled cp2k with libxc-3.0.0, and I am trying to compare a calculation of a single water molecule with q-chem to make sure it's correct (will compare with more later, just using this as a starting point). For reference I am using the 6-311g** basis. In q-chem I can get an energy component breakdown like this<br><br><br> ---------------------------------------<br> Cycle Energy DIIS Error<br> ---------------------------------------<br> 1 -76.3663998805 1.11E-01<br> 2 -76.3620453973 2.72E-02<br> 3 -76.3749719700 2.59E-02<br> 4 -76.4212961721 1.07E-03<br> 5 -76.4213693768 2.28E-04<br> 6 -76.4213747966 2.02E-05<br> 7 -76.4213748557 1.79E-06 Convergence criterion met<br> ---------------------------------------<br> One-Electron Energy = -123.<a href="tel:(517)%20873-8137" value="+15178738137" target="_blank" rel="nofollow">5178738137</a><br> Total Coulomb Energy = 47.1112629588<br> Alpha Exchange Energy = -<a href="tel:(423)%20946-7336" value="+14239467336" target="_blank" rel="nofollow">1.4239467336</a><br> Beta Exchange Energy = -<a href="tel:(423)%20946-7336" value="+14239467336" target="_blank" rel="nofollow">1.4239467336</a><br> DFT Exchange Energy = -6.0846516212<br> DFT Correlation Energy = -0.<a href="tel:(432)%20805-0558" value="+14328050558" target="_blank" rel="nofollow">4328050558</a><br> Nuclear Repu. Energy = 9.<a href="tel:(350)%20586-1434" value="+13505861434" target="_blank" rel="nofollow">3505861434</a><br> Nuclear Attr. Energy = -199.8742482744<br> Kinetic Energy = 76.3563744607<br><br><br>which I would like to compare with cp2k to make sure the components of the energy are right, but I can't seem to figure out how to get these to print, or what to compare them to out of what does print out. Here is the energy breakdown after the last iteration from cp2k<br><br> 11 DIIS/Diag. 0.73E-05 1.6 0.00000731 -76.4226387492 -1.09E-09<br><br> *** SCF run converged in 11 steps ***<br><br><br> Electronic density on regular grids: -7.9264937891 2.0735062109<br> Core density on regular grids: 10.0000000000 -0.0000000000<br> Hard and soft densities (Lebedev): -16.<a href="tel:(307)%20823-1164" value="+13078231164" target="_blank" rel="nofollow">3078231164</a> -14.<a href="tel:(234)%20317-0120" value="+12343170120" target="_blank" rel="nofollow">2343170120</a><br> Total Rho_soft + Rho1_hard - Rho1_soft -9.9999998935<br> Total charge density (r-space): 0.0000001065<br> Total Rho_soft + Rho0_soft (g-space): 0.0000001024<br><br> Overlap energy of the core charge distribution: 0.00000020808927<br> Self energy of the core charge distribution: -75.73106814560732<br> Core Hamiltonian energy: -5.18060334470231<br> Hartree energy: 21.19955249945549<br> Exchange-correlation energy: -2.68058148507007<br> Hartree-Fock Exchange energy: -2.84801596711676<br><br> GAPW| Exc from hard and soft atomic rho1: -3.83867168544622<br> GAPW| local Eh = 1 center integrals: -7.34325082876699<br><br> Total energy: -76.42263874916490<br><br>I have attached my cp2k input file. I think that I have the HF interaction potential set correctly, but not 100% sure on that. As far as the vdW potential, I am not sure what to set, as it seems that cp2k only has the zero damping and Becke-Johnson damping function, but the damping function in wB97X-D is different from either of these. Any help with this would be much appreciated.<br><br><br><br><br></div></blockquote></div>
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