<div dir="ltr">Dear Matt,<div><br></div><div>Thanks for your reply, that really helps!</div><div><br></div><div>However, I have one more question. When I was trying to calculate the absorption spectrum with B3LYP, the error occurrs:</div><div><br></div><div> "derivatives bigger than 2 not implemented, xc/xc_xpbe_hole_t_c_lr.F:368".  This message will not show up when the PBE functional was used. </div><div><br></div><div>Is that error also correlated with the "excited state gradients" , which is not compatible with hybrid functionals?<br></div><div><br></div><div>The input is attached below, and I applied ADMM to accelate the calculation speed:</div><div><br></div><div>Thank you again!</div><div><br></div><div>&GLOBAL<br>  PREFERRED_FFT_LIBRARY FFTW3<br>  PREFERRED_DIAG_LIBRARY SL<br>  PROJECT  example<br>  RUN_TYPE ENERGY<br>  PRINT_LEVEL MEDIUM<br>&END GLOBAL  <br><br>&FORCE_EVAL<br>  METHOD Quickstep<br><br>  &PROPERTIES<br>    &TDDFPT<br>       NSTATES      3<br>       MAX_ITER    50<br>       CONVERGENCE 1.0e-5<br><br>    &MGRID<br>      CUTOFF 300<br>    &END MGRID<br><br>    &END TDDFPT<br>  &END PROPERTIES<br><br>  &DFT<br> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br> BASIS_SET_FILE_NAME ./BASIS_ADMM     <br> POTENTIAL_FILE_NAME POTENTIAL<br>    LSD<br>    CHARGE 0<br>    MULTIPLICITY 3<br><br>    &MGRID<br>      CUTOFF 300<br>    &END MGRID<br>    <br>    &QS<br>      METHOD GPW<br>      EPS_DEFAULT 1.0E-12<br>      EXTRAPOLATION ASPC<br>      EXTRAPOLATION_ORDER 3<br>      EPS_PGF_ORB 1.0E-20<br>    &END QS<br><br><b>! use ADMM                                                                                                             <br>   &AUXILIARY_DENSITY_MATRIX_METHOD                                                                                   <br>       METHOD BASIS_PROJECTION                                                                                          <br>      ADMM_PURIFICATION_METHOD NONE                                                                                 <br>   &END                                                    <br></b><br>    &SCF<br>      MAX_SCF 50<br>      SCF_GUESS RESTART <br>      EPS_SCF 1.0E-6         <br>      &OT <br>        MINIMIZER DIIS      <br>        Rotation<br>      &END OT<br>      &OUTER_SCF<br>        MAX_SCF 10<br>        EPS_SCF 1.0E-6<br>      &END OUTER_SCF<br>    &END SCF<br>    <br>     &XC<br>      &XC_FUNCTIONAL<br>       &LYP<br>         SCALE_C 0.81<br>       &END <br>       &BECKE88<br>         SCALE_X 0.72<br>       &END<br>       &VWN<br>         SCALE_C 0.19<br>         FUNCTIONAL_TYPE VWN3<br>       &END <br>       &XALPHA<br>         SCALE_X 0.08<br>       &END <br>      &END XC_FUNCTIONAL<br> <br>     &HF<br>        FRACTION 0.2<br>        &SCREENING        <br>          EPS_SCHWARZ 1.0E-6<br>          SCREEN_ON_INITIAL_P TRUE<br>        &END SCREENING<br>        &INTERACTION_POTENTIAL<br>          POTENTIAL_TYPE TRUNCATED<br>          CUTOFF_RADIUS  6.0<br>          T_C_G_DATA ./t_c_g.dat<br>        &END INTERACTION_POTENTIAL<br>  &END HF    <br><br>      <b>&XC_GRID<br>        XC_DERIV SPLINE2_SMOOTH      # this is needed for the 2nd derivatives of the XC functional<br>      &END XC_GRID<br></b><br>      &VDW_POTENTIAL<br>        DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>        &PAIR_POTENTIAL<br>          TYPE DFTD3<br>          CALCULATE_C9_TERM .TRUE.<br>          REFERENCE_C9_TERM .TRUE.<br>          LONG_RANGE_CORRECTION .TRUE.<br>          VERBOSE_OUTPUT .FALSE.<br>          REFERENCE_FUNCTIONAL B3LYP<br>          PARAMETER_FILE_NAME dftd3.dat<br>          R_CUTOFF  9<br>          EPS_CN 1.0E-6<br>        &END PAIR_POTENTIAL<br>      &END VDW_POTENTIAL<br>    &END XC<br>  ....  <br>    <br>&KIND C<br>      BASIS_SET TZV2P-GTH<br>      POTENTIAL GTH-BLYP-q4<br>      BASIS_SET AUX_FIT cFIT3    <br>    &END KIND<br>    &KIND H<br>      BASIS_SET TZV2P-GTH<br>      POTENTIAL GTH-BLYP-q1<br>      BASIS_SET AUX_FIT cFIT3    <br>    &END KIND<br>    &KIND O<br>      BASIS_SET TZV2P-GTH<br>      POTENTIAL GTH-BLYP-q6<br>      BASIS_SET AUX_FIT cFIT3    <br>    &END KIND<br>    &KIND N<br>      BASIS_SET TZV2P-GTH<br>      POTENTIAL GTH-BLYP-q5<br>      BASIS_SET AUX_FIT cFIT3    <br>    &END KIND<br>  <br>  &END SUBSYS<br>  <br>&END FORCE_EVAL<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Matt W <<a href="mailto:mattwa...@gmail.com">mattwa...@gmail.com</a>> 于2020年9月20日周日 下午10:51写道:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>excited state gradients are not currently implemented.</div><div><br></div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, September 20, 2020 at 3:37:15 AM UTC+1 <a href="mailto:ha...@gmail.com" target="_blank">ha...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi, <div><br></div><div>I am trying to optimize the geomitry of the<b> first</b> excited singlet state (S1) by TDDFT.</div><div><br></div><div>Is there a way to do it, such as below?  </div><div>(I know we can calcualte the absorption spectrum by changing the RUN_TYPE from <b>GEO_OPT </b>to <b>ENERGY.)</b></div><div><b><br></b></div><div>Thx!</div><div><br></div><div><div>&GLOBAL</div><div>  PREFERRED_FFT_LIBRARY FFTW3</div><div>  PREFERRED_DIAG_LIBRARY SL</div><div>  PROJECT  example</div><div>  RUN_TYPE <b>GEO_OPT</b></div><div>  PRINT_LEVEL MEDIUM</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      1<br></div><div>       MAX_ITER    50</div><div>       CONVERGENCE 1.0e-5</div><div><br></div><div>    &MGRID</div><div>      CUTOFF 300</div><div>    &END MGRID</div><div><br></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 POTENTIAL</div><div>    LSD</div><div>    CHARGE 0</div><div>    MULTIPLICITY 1</div><div><br></div><div>    &MGRID</div><div>      CUTOFF 300</div><div>    &END MGRID</div><div>    </div><div>    &QS</div><div>      METHOD GPW</div><div>      EPS_DEFAULT 1.0E-12</div><div>      EXTRAPOLATION ASPC</div><div>      EXTRAPOLATION_ORDER 3</div><div>      EPS_PGF_ORB 1.0E-20</div><div>    &END QS</div><div> </div><div>    &SCF</div><div>      MAX_SCF 50</div><div>      SCF_GUESS RESTART </div><div>      EPS_SCF 1.0E-6         </div><div>      &OT </div><div>        MINIMIZER DIIS      </div><div>        Rotation</div><div>      &END OT</div><div>      &OUTER_SCF</div><div>        MAX_SCF 10</div><div>        EPS_SCF 1.0E-6</div><div>      &END OUTER_SCF</div><div>    &END SCF</div><div>    &XC</div><div>      &XC_FUNCTIONAL PBE</div><div>      &END XC_FUNCTIONAL</div><div>      &VDW_POTENTIAL</div><div>        DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div>        &PAIR_POTENTIAL</div><div>          TYPE DFTD3</div><div>          CALCULATE_C9_TERM .TRUE.</div><div>          REFERENCE_C9_TERM .TRUE.</div><div>          LONG_RANGE_CORRECTION .TRUE.</div><div>          VERBOSE_OUTPUT .FALSE.</div><div>          REFERENCE_FUNCTIONAL PBE</div><div>          PARAMETER_FILE_NAME dftd3.dat</div><div>          R_CUTOFF  9</div><div>          EPS_CN 1.0E-6</div><div>        &END PAIR_POTENTIAL</div><div>      &END VDW_POTENTIAL</div><div>    &END XC</div><div>    </div><div>    &PRINT</div><div>     &MO_CUBES MEDIUM </div><div>        NHOMO 3</div><div><span style="white-space:pre-wrap">    </span>NLUMO 3</div><div>       ADD_LAST NUMERIC </div><div>     &END MO_CUBES</div><div>     &END PRINT</div><div>  &END DFT</div><div>  &SUBSYS</div><div>    &CELL</div><div>      ABC 18.81000 18.81000 18.81000</div><div>        ALPHA_BETA_GAMMA 90 90 90</div><div>      PERIODIC XYZ</div><div>    &END CELL</div><div>    &TOPOLOGY </div><div>      CONNECTIVITY OFF</div><div>      &GENERATE </div><div>        CREATE_MOLECULES </div><div>      &END GENERATE </div><div>      COORD_FILE S0-GS-CS.xyz</div><div>      COORD_FILE_FORMAT XYZ</div><div>       &CENTER_COORDINATES TRUE</div><div>       &END CENTER_COORDINATES</div><div>    &END TOPOLOGY    </div><div>&KIND C</div><div>      BASIS_SET TZV2P-GTH</div><div>      POTENTIAL GTH-PBE-q4</div><div>    &END KIND</div><div>    &KIND H</div><div>      BASIS_SET TZV2P-GTH</div><div>      POTENTIAL GTH-PBE-q1</div><div>    &END KIND</div><div>    &KIND O</div><div>      BASIS_SET TZV2P-GTH</div><div>      POTENTIAL GTH-PBE-q6</div><div>    &END KIND</div><div>    &KIND N</div><div>      BASIS_SET TZV2P-GTH</div><div>      POTENTIAL GTH-PBE-q5</div><div>    &END KIND</div><div> <span style="white-space:pre-wrap"> </span></div><div>  &END SUBSYS</div><div>  </div><div>&END FORCE_EVAL</div></div></blockquote></div>

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