<div dir="ltr">I'm currently getting this error when I run with the aug-cc-pVQZ basis, but not with aug-cc-pVDZ. <div><br></div><div><div> ****************************************************************************</div><div> *** 15:21:22 ERRORL2 in hfx_libint_wrapper:initialize_libderiv processor ***</div><div> *** 0  :: err=-300 the angular momentum needed exceeds the value assumed ***</div><div> *** when configuring libderiv                                            ***</div><div> ****************************************************************************</div></div><div><br></div><div>My input file looks like this:</div><div><br></div><div><div>&FORCE_EVAL</div><div>  METHOD Quickstep</div><div>  &DFT</div><div>    BASIS_SET_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS</div><div>    POTENTIAL_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/POTENTIAL</div><div>    &MGRID</div><div>      CUTOFF 1000</div><div>      NGRIDS 5</div><div>      REL_CUTOFF 50</div><div>    &END MGRID</div><div>    &QS</div><div>      METHOD GAPW</div><div>      EPS_PGF_ORB 1.0E-12</div><div>      EPS_FILTER_MATRIX 0.0e0</div><div>    &END QS</div><div>    &POISSON</div><div>      PERIODIC NONE</div><div>      PSOLVER MT</div><div>    &END</div><div>    &SCF</div><div>      EPS_SCF 1.0E-8</div><div>      SCF_GUESS ATOMIC</div><div>      MAX_SCF 400</div><div>      &OT ON</div><div>      &END</div><div>    &END SCF</div><div>    &XC</div><div>      &XC_FUNCTIONAL</div><div>        &BECKE97</div><div>            PARAMETRIZATION  wB97X-V</div><div>            SCALE_X 1.0</div><div>            SCALE_C 1.0</div><div>        &END</div><div>      &END XC_FUNCTIONAL</div><div>      &HF</div><div>        &SCREENING</div><div>           EPS_SCHWARZ 1.0E-14</div><div>        &END</div><div>        &INTERACTION_POTENTIAL</div><div>           POTENTIAL_TYPE MIX_CL</div><div>           SCALE_COULOMB   0.833</div><div>           SCALE_LONGRANGE 0.167</div><div>           OMEGA 0.30</div><div>        &END</div><div>        &MEMORY</div><div>          MAX_MEMORY 512</div><div>        &END</div><div>        #FRACTION 0.167</div><div>      &END</div><div>      &vdW_POTENTIAL</div><div>         DISPERSION_FUNCTIONAL NON_LOCAL</div><div>         &NON_LOCAL</div><div>           TYPE RVV10</div><div>           PARAMETERS 6.3 0.0093</div><div>           VERBOSE_OUTPUT</div><div>           KERNEL_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/rVV10_kernel_table.dat</div><div>           CUTOFF  80</div><div>         &END NON_LOCAL</div><div>      &END vdW_POTENTIAL</div><div>   &END XC</div><div>  &END DFT</div><div>  &SUBSYS</div><div>    &CELL</div><div>      ABC 15.0 15.0 15.0</div><div>      PERIODIC NONE</div><div>    &END CELL</div><div>    &COORD</div><div>Ar       1.7500 0.0000 0.0000</div><div>Ar       -1.7500 0.0000 0.0000</div><div>    &END COORD</div><div>    &KIND Ar</div><div>      BASIS_SET aug-cc-pVDZ</div><div>      LEBEDEV_GRID 590</div><div>      RADIAL_GRID 250</div><div>      POTENTIAL ALL</div><div>    &END KIND</div><div>  &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div>  PROJECT 1.5</div><div>  PRINT_LEVEL LOW</div><div>  RUN_TYPE ENERGY</div><div>  &TIMINGS</div><div>    THRESHOLD 0.000000001</div><div>  &END</div><div>&END GLOBAL</div></div><div><br></div></div>