<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 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -76.3663998805 1.11E-01 2 -76.3620453973 2.72E-02 3 -76.3749719700 2.59E-02 4 -76.4212961721 1.07E-03 5 -76.4213693768 2.28E-04 6 -76.4213747966 2.02E-05 7 -76.4213748557 1.79E-06 Convergence criterion met --------------------------------------- One-Electron Energy = -123.5178738137 Total Coulomb Energy = 47.1112629588 Alpha Exchange Energy = -1.4239467336 Beta Exchange Energy = -1.4239467336 DFT Exchange Energy = -6.0846516212 DFT Correlation Energy = -0.4328050558 Nuclear Repu. Energy = 9.3505861434 Nuclear Attr. Energy = -199.8742482744 Kinetic Energy = 76.3563744607 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 11 DIIS/Diag. 0.73E-05 1.6 0.00000731 -76.4226387492 -1.09E-09 *** SCF run converged in 11 steps *** Electronic density on regular grids: -7.9264937891 2.0735062109 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -16.3078231164 -14.2343170120 Total Rho_soft + Rho1_hard - Rho1_soft -9.9999998935 Total charge density (r-space): 0.0000001065 Total Rho_soft + Rho0_soft (g-space): 0.0000001024 Overlap energy of the core charge distribution: 0.00000020808927 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.18060334470231 Hartree energy: 21.19955249945549 Exchange-correlation energy: -2.68058148507007 Hartree-Fock Exchange energy: -2.84801596711676 GAPW| Exc from hard and soft atomic rho1: -3.83867168544622 GAPW| local Eh = 1 center integrals: -7.34325082876699 Total energy: -76.42263874916490 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. </div>