<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> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/SCHS1-VcFx4/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/SCHS1-VcFx4/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/cc3c75b3-52f5-49d7-becd-f8d9ad3349f5n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/cc3c75b3-52f5-49d7-becd-f8d9ad3349f5n%40googlegroups.com</a>.<br> </blockquote></div>