<div>Dear All,</div><div><br></div><div>I have tried to use the TDDFPT method implemented in CP2K7.1 to do excited state calculations with the range-separated functionals such as wB97XD. </div><div>However, after several tests with a small molecule, namely H2Pc, I found that the first two excitation energies are greatly underestimated in comparison with the LR-TDDFT results obtained in GAUSSIAN09 (ca. 0.51 and 0.60 eV (CP2K7.1) vs. 2.18 and 2.26 eV (GAUSSIAN09)).</div><div>I wonder whether there are some mistakes with my input file or there are some problem of TDDFPT for such calculations?</div><div><br></div><div>The input file used in my calculations is written as follows:</div><div><br></div><div><div><b>&GLOBAL</b></div><div><b> PROJECT tddfpt</b></div><div><b> RUN_TYPE energy</b></div><div><b> PRINT_LEVEL medium</b></div><div><b>&END GLOBAL</b></div><div><b><br></b></div><div><b>&FORCE_EVAL</b></div><div><b> METHOD Quickstep</b></div><div><b><br></b></div><div><b> &PROPERTIES</b></div><div><b> &TDDFPT</b></div><div><b> NSTATES 5 # number of excited states</b></div><div><b> &END TDDFPT</b></div><div><b> &END PROPERTIES</b></div><div><b><br></b></div><div><b>&DFT</b></div><div><b> BASIS_SET_FILE_NAME GTH_BASIS_SETS</b></div><div><b> POTENTIAL_FILE_NAME POTENTIAL</b></div><div><b> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT</b></div><div><b> BASIS_SET_FILE_NAME BASIS_ADMM</b></div><div><b><br></b></div><div><b> &AUXILIARY_DENSITY_MATRIX_METHOD</b></div><div><b> METHOD BASIS_PROJECTION</b></div><div><b> ADMM_PURIFICATION_METHOD NONE </b></div><div><b> EXCH_CORRECTION_FUNC BECKE88X</b></div><div><b> &END AUXILIARY_DENSITY_MATRIX_METHOD</b></div><div><b><br></b></div><div><b> CHARGE 0 </b></div><div><b> &MGRID</b></div><div><b> CUTOFF 400</b></div><div><b> &END MGRID</b></div><div><b> &QS</b></div><div><b> METHOD gpw</b></div><div><b> EPS_PGF_ORB 1e-12</b></div><div><b> &END QS</b></div><div><b> &SCF</b></div><div><b> MAX_SCF 100</b></div><div><b> EPS_SCF 1e-5</b></div><div><b> SCF_GUESS atomic</b></div><div><b><br></b></div><div><b> &DIAGONALIZATION</b></div><div><b> ALGORITHM STANDARD</b></div><div><b> &END DIAGONALIZATION</b></div><div><b><br></b></div><div><b> &MIXING T</b></div><div><b> ALPHA 0.5</b></div><div><b> METHOD PULAY_MIXING</b></div><div><b> NPULAY 5</b></div><div><b> &END MIXING</b></div><div><b> &END SCF</b></div><div><b> &POISSON</b></div><div><b> PERIODIC XYZ</b></div><div><b> &END POISSON</b></div><div><b><br></b></div><div><b> &XC</b></div><div><b> &XC_FUNCTIONAL</b></div><div><b> &LIBXC</b></div><div><b> FUNCTIONAL HYB_GGA_XC_WB97X_D</b></div><div><b> &END</b></div><div><b> &END XC_FUNCTIONAL</b></div><div><b> &HF</b></div><div><b> &SCREENING</b></div><div><b> EPS_SCHWARZ 1.0E-6</b></div><div><b> &END</b></div><div><b> &MEMORY</b></div><div><b> MAX_MEMORY 100</b></div><div><b> &END</b></div><div><b> &INTERACTION_POTENTIAL</b></div><div><b> POTENTIAL_TYPE MIX_CL_TRUNC</b></div><div><b> OMEGA 0.2</b></div><div><b> SCALE_LONGRANGE 0.777964</b></div><div><b> SCALE_COULOMB 0.222036</b></div><div><b> CUTOFF_RADIUS 5.0</b></div><div><b> T_C_G_DATA t_c_g.dat</b></div><div><b> &END</b></div><div><b> &END</b></div><div><b> &XC_GRID</b></div><div><b> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC functional</b></div><div><b> &END XC_GRID</b></div><div><b> &END XC</b></div><div><b><br></b></div><div><b> &END DFT</b></div><div><b> &SUBSYS</b></div><div><b> &TOPOLOGY</b></div><div><b> &CENTER_COORDINATES</b></div><div><b> &END CENTER_COORDINATES</b></div><div><b> &END TOPOLOGY</b></div><div><b> &CELL</b></div><div><b> ABC 30.0 30.0 30.0</b></div><div><b> PERIODIC XYZ</b></div><div><b> &END CELL</b></div><div><b> &COORD</b></div><div><b> N 0.01468800 2.00544200 -0.29683900</b></div><div><b> N -2.37562900 2.41155000 -0.13186300</b></div><div><b> N -2.41200400 -2.37377100 -0.17491600</b></div><div><b> N 2.41112400 2.37299900 -0.12658700</b></div><div><b> N -0.01307800 -2.00591400 -0.34375500</b></div><div><b> N 2.37788800 -2.41418900 -0.17065800</b></div><div><b> C -4.17222800 0.73645800 -0.00309900</b></div><div><b> C -0.67412900 4.18239500 0.01934000</b></div><div><b> C -4.18380100 -0.67562700 -0.02014000</b></div><div><b> C 0.73808000 4.17070300 0.02178600</b></div><div><b> C -2.78102300 1.14403300 -0.18692600</b></div><div><b> C -1.10192300 2.79691600 -0.16605600</b></div><div><b> C -2.79906300 -1.10173400 -0.21220500</b></div><div><b> C 1.14375300 2.77826000 -0.16260500</b></div><div><b> C -0.73890800 -4.16630900 -0.00019300</b></div><div><b> C 4.18311400 0.67096100 0.00115100</b></div><div><b> C 0.67355900 -4.17905700 0.00226800</b></div><div><b> C 4.17314700 -0.74140800 -0.01277100</b></div><div><b> C -1.14329800 -2.77792600 -0.20621200</b></div><div><b> C 2.79688300 1.09912600 -0.17512500</b></div><div><b> C 1.10326800 -2.79777700 -0.20275300</b></div><div><b> C 2.78178900 -1.14729500 -0.19912900</b></div><div><b> C -5.34524900 1.46617200 0.20504700</b></div><div><b> C -1.38645100 5.36877700 0.20954200</b></div><div><b> C -5.36863500 -1.39063500 0.17089500</b></div><div><b> C 1.47037200 5.34443400 0.21437700</b></div><div><b> C -6.53049700 0.75063900 0.38667600</b></div><div><b> C -0.65342400 6.54324100 0.39406800</b></div><div><b> C -6.54209900 -0.66018000 0.36971000</b></div><div><b> C 0.75719100 6.53149500 0.39645600</b></div><div><b> C -1.47251300 -5.33425600 0.22345700</b></div><div><b> C 5.36943600 1.38205000 0.19903500</b></div><div><b> C 1.38473700 -5.36039200 0.22884400</b></div><div><b> C 5.34798200 -1.47459500 0.17084800</b></div><div><b> C -0.76071300 -6.51537100 0.44153000</b></div><div><b> C 6.54461400 0.64821000 0.37381100</b></div><div><b> C 0.65044900 -6.52827600 0.44412700</b></div><div><b> C 6.53422100 -0.76263800 0.36007100</b></div><div><b> H -5.31982100 2.55648400 0.22741200</b></div><div><b> H -2.47726000 5.36199000 0.21499900</b></div><div><b> H -5.36047700 -2.48141400 0.16783300</b></div><div><b> H 2.56090800 5.31878300 0.22274500</b></div><div><b> H -7.46690300 1.28881400 0.54987000</b></div><div><b> H -1.17840000 7.48942700 0.54335800</b></div><div><b> H -7.48727000 -1.18662900 0.52012100</b></div><div><b> H 1.29740200 7.46875700 0.54746900</b></div><div><b> H -2.56294400 -5.30668600 0.23110100</b></div><div><b> H 5.36158400 2.47267500 0.21857200</b></div><div><b> H 2.47541900 -5.35281000 0.24119000</b></div><div><b> H 5.32277600 -2.56515200 0.16738300</b></div><div><b> H -1.30192600 -7.44735900 0.61932200</b></div><div><b> H 7.49034300 1.17231500 0.52877000</b></div><div><b> H 1.17373400 -7.47001200 0.62407400</b></div><div><b> H 7.47217800 -1.30348900 0.50426500</b></div><div><b> H -0.95410508 0.01210298 -0.52371821</b></div><div><b> H 0.94993522 -0.00596112 -0.48792422</b></div><div><b> N -2.00779500 0.01729500 -0.33767900</b></div><div><b> N 2.00585900 -0.01636500 -0.31524900</b></div><div><b> &END COORD</b></div><div><b> &KIND N</b></div><div><b> BASIS_SET DZVP-GTH</b></div><div><b> POTENTIAL GTH-PBE</b></div><div><b> BASIS_SET AUX_FIT cFIT3</b></div><div><b> &END KIND</b></div><div><b> &KIND C</b></div><div><b> BASIS_SET DZVP-GTH</b></div><div><b> POTENTIAL GTH-PBE</b></div><div><b> BASIS_SET AUX_FIT cFIT3</b></div><div><b> &END KIND</b></div><div><b> &KIND H</b></div><div><b> BASIS_SET DZVP-GTH</b></div><div><b> POTENTIAL GTH-PBE</b></div><div><b> BASIS_SET AUX_FIT cFIT3</b></div><div><b> &END KIND</b></div><div><b> &END SUBSYS</b></div><div><b>&END FORCE_EVAL</b></div><div><b><br></b></div><div><b>Best wishes, </b></div><div><b>Xiang-Yang Liu</b></div></div>