Hello,<div><br></div><div>I am trying to calculation the UV-Vis spectrum of water using M06-2X and I'm getting the error: "derivatives larger than 1 not implemented or checked"</div><div><br></div><div>My input is attached.</div><div><br></div><div>Anyone got any ideas?</div><div><br></div><div>Thanks,</div><div>Stacey</div><div><br></div><div>***************************************************************************</div><div><div>@SET COORD_FILENAME water.xyz</div><div><br></div><div>&GLOBAL</div><div> PROJECT h20_tddft</div><div> RUN_TYPE energy</div><div> PRINT_LEVEL low</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div><br></div><div> &PROPERTIES</div><div> &TDDFPT</div><div> NSTATES 25</div><div> MAX_ITER 100</div><div> CONVERGENCE [eV] 1.0e-4</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 NN50_SMOOTH</div><div><span style="white-space:pre"> </span>XC_SMOOTH_RHO NN50</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> &END TDDFPT</div><div> &END PROPERTIES</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME PBE0_POTENTIAL</div><div><br></div><div> &MGRID</div><div><span style="white-space:pre"> </span> NGRIDS 5</div><div> CUTOFF 400</div><div><span style="white-space:pre"> </span> REL_CUTOFF 60</div><div> &END MGRID</div><div><br></div><div> &QS</div><div> METHOD gpw</div><div> &END 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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> &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 TZV2P-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-PBE0</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 TZV2P-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-PBE0</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>