Hello,<div><br></div><div>The water energy at the M06-2X/6-31G** level is quite different when compared to Gaussian and the CCCBDB.</div><div><br></div><div>Gaussian: -76.3831231205 Ha (#n M062X/6-31G** NoSymm SCF=(XQC, maxconventionalcycles=30) Int=UltraFine SP)</div><div>CCCBDB: -76.383939 Ha (https://cccbdb.nist.gov/energy3x.asp?method=58&basis=3&charge=0)</div><div>CP2K: -76.401243254272231Ha</div><div><br></div><div>Anyone have any ideas on what settings need to be modified or can CP2K match that energy?</div><div><br></div><div>My CP2K input:</div><div>****************************************************************************</div><div><div>@SET COORD_FILENAME water.xyz</div><div><br></div><div>&GLOBAL</div><div><span style="white-space:pre"> </span>PROJECT H2O_Eng</div><div><span style="white-space:pre"> </span>RUN_TYPE ENERGY</div><div><span style="white-space:pre"> </span>PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div><span style="white-space:pre"> </span>METHOD Quickstep</div><div><br></div><div><span style="white-space:pre"> </span>&DFT</div><div><span style="white-space:pre"> </span>BASIS_SET_FILE_NAME EMSL_BASIS_SETS</div><div><span style="white-space:pre"> </span>POTENTIAL_FILE_NAME POTENTIAL</div><div><br></div><div><span style="white-space:pre"> </span>CHARGE 0</div><div><span style="white-space:pre"> </span>MULTIPLICITY 1</div><div><br></div><div><span style="white-space:pre"> </span>&QS</div><div><span style="white-space:pre"> </span>METHOD GAPW</div><div><span style="white-space:pre"> </span>EPS_DEFAULT 1.0E-9</div><div><span style="white-space:pre"> </span>EXTRAPOLATION ASPC</div><div><span style="white-space:pre"> </span>MAP_CONSISTENT</div><div><span style="white-space:pre"> </span>EPSFIT 1.E-4 ! precision to give the extension of a hard gaussian</div><div><span style="white-space:pre"> </span>EPSISO 1.0E-12</div><div><span style="white-space:pre"> </span>EPSRHO0 1.E-8</div><div><span style="white-space:pre"> </span>LMAXN0 4</div><div><span style="white-space:pre"> </span>LMAXN1 6</div><div><span style="white-space:pre"> </span>ALPHA0_H 10 ! Exponent for hard compensation charge</div><div><span style="white-space:pre"> </span> &END QS</div><div><br></div><div><span style="white-space:pre"> </span>&MGRID</div><div><span style="white-space:pre"> </span>NGRIDS 5</div><div><span style="white-space:pre"> </span>CUTOFF 600</div><div><span style="white-space:pre"> </span>REL_CUTOFF 100</div><div><span style="white-space:pre"> </span>&END MGRID</div><div><br></div><div><span style="white-space:pre"> </span>&SCF</div><div><span style="white-space:pre"> </span>MAX_SCF 50</div><div><span style="white-space:pre"> </span>SCF_GUESS ATOMIC</div><div><span style="white-space:pre"> </span>EPS_SCF 1E-8</div><div><span style="white-space:pre"> </span>&END SCF</div><div><br></div><div><span style="white-space:pre"> </span>&POISSON</div><div><span style="white-space:pre"> </span>PERIODIC NONE</div><div><span style="white-space:pre"> </span>POISSON_SOLVER WAVELET</div><div><span style="white-space:pre"> </span>&END POISSON</div><div><br></div><div><span style="white-space:pre"> </span>&XC</div><div><span style="white-space:pre"> </span>&XC_GRID</div><div><span style="white-space:pre"> </span>XC_DERIV NN10_SMOOTH</div><div><span style="white-space:pre"> </span>XC_SMOOTH_RHO NN10</div><div><span style="white-space:pre"> </span>&END XC_GRID</div><div><span style="white-space:pre"> </span>&XC_FUNCTIONAL</div><div><span style="white-space:pre"> </span>&LIBXC</div><div><span style="white-space:pre"> </span>FUNCTIONAL MGGA_C_M06_2X</div><div><span style="white-space:pre"> </span>&END LIBXC</div><div><span style="white-space:pre"> </span>&LIBXC</div><div><span style="white-space:pre"> </span>FUNCTIONAL HYB_MGGA_X_M06_2X </div><div><span style="white-space:pre"> </span>&END LIBXC</div><div><span style="white-space:pre"> </span>&END XC_FUNCTIONAL</div><div><span style="white-space:pre"> </span>&HF</div><div><span style="white-space:pre"> </span>FRACTION 0.54</div><div><span style="white-space:pre"> </span>&SCREENING</div><div><span style="white-space:pre"> </span>EPS_SCHWARZ 1.0E-10</div><div><span style="white-space:pre"> </span>&END SCREENING</div><div><span style="white-space:pre"> </span>&MEMORY</div><div><span style="white-space:pre"> </span>MAX_MEMORY 1000</div><div><span style="white-space:pre"> </span>EPS_STORAGE_SCALING 0.1</div><div><span style="white-space:pre"> </span>&END MEMORY</div><div><span style="white-space:pre"> </span>&INTERACTION_POTENTIAL</div><div><span style="white-space:pre"> </span>POTENTIAL_TYPE COULOMB</div><div><span style="white-space:pre"> </span>&END INTERACTION_POTENTIAL</div><div><span style="white-space:pre"> </span>&END HF</div><div><span style="white-space:pre"> </span>&END XC</div><div><span style="white-space:pre"> </span>&END DFT</div><div><br></div><div><span style="white-space:pre"> </span>&SUBSYS</div><div><span style="white-space:pre"> </span>&CELL</div><div><span style="white-space:pre"> </span>ABC 10.0 10.0 10.0</div><div><span style="white-space:pre"> </span>ALPHA_BETA_GAMMA 90.000 90.000 90.000</div><div><span style="white-space:pre"> </span>PERIODIC NONE</div><div><span style="white-space:pre"> </span>&END CELL</div><div><span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>&TOPOLOGY</div><div><span style="white-space:pre"> </span>COORD_FILE_FORMAT XYZ</div><div><span style="white-space:pre"> </span>COORD_FILE_NAME ${COORD_FILENAME}</div><div><span style="white-space:pre"> </span>&CENTER_COORDINATES</div><div><span style="white-space:pre"> </span>&END CENTER_COORDINATES</div><div><span style="white-space:pre"> </span>&END TOPOLOGY</div><div><br></div><div><span style="white-space:pre"> </span>&KIND H</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>H</div><div><span style="white-space:pre"> </span>BASIS_SET 6-31Gxx</div><div><span style="white-space:pre"> </span>POTENTIAL ALL</div><div><span style="white-space:pre"> </span>LEBEDEV_GRID 80</div><div><span style="white-space:pre"> </span>RADIAL_GRID 200</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&KIND O</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>O</div><div><span style="white-space:pre"> </span>BASIS_SET 6-31Gxx</div><div><span style="white-space:pre"> </span>POTENTIAL ALL</div><div><span style="white-space:pre"> </span>LEBEDEV_GRID 80</div><div><span style="white-space:pre"> </span>RADIAL_GRID 200</div><div><span style="white-space:pre"> </span>&END KIND</div><div><span style="white-space:pre"> </span>&END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div>