[CP2K-user] TDDFPT calculations with CP2K7.1 using the range-separated functionals
liu xiangyang
lxyl... at gmail.com
Mon Jan 11 13:49:47 UTC 2021
Dear All,
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.
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)).
I wonder whether there are some mistakes with my input file or there are
some problem of TDDFPT for such calculations?
The input file used in my calculations is written as follows:
*&GLOBAL*
* PROJECT tddfpt*
* RUN_TYPE energy*
* PRINT_LEVEL medium*
*&END GLOBAL*
*&FORCE_EVAL*
* METHOD Quickstep*
* &PROPERTIES*
* &TDDFPT*
* NSTATES 5 # number of excited states*
* &END TDDFPT*
* &END PROPERTIES*
*&DFT*
* BASIS_SET_FILE_NAME GTH_BASIS_SETS*
* POTENTIAL_FILE_NAME POTENTIAL*
* BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT*
* BASIS_SET_FILE_NAME BASIS_ADMM*
* &AUXILIARY_DENSITY_MATRIX_METHOD*
* METHOD BASIS_PROJECTION*
* ADMM_PURIFICATION_METHOD NONE *
* EXCH_CORRECTION_FUNC BECKE88X*
* &END AUXILIARY_DENSITY_MATRIX_METHOD*
* CHARGE 0 *
* &MGRID*
* CUTOFF 400*
* &END MGRID*
* &QS*
* METHOD gpw*
* EPS_PGF_ORB 1e-12*
* &END QS*
* &SCF*
* MAX_SCF 100*
* EPS_SCF 1e-5*
* SCF_GUESS atomic*
* &DIAGONALIZATION*
* ALGORITHM STANDARD*
* &END DIAGONALIZATION*
* &MIXING T*
* ALPHA 0.5*
* METHOD PULAY_MIXING*
* NPULAY 5*
* &END MIXING*
* &END SCF*
* &POISSON*
* PERIODIC XYZ*
* &END POISSON*
* &XC*
* &XC_FUNCTIONAL*
* &LIBXC*
* FUNCTIONAL HYB_GGA_XC_WB97X_D*
* &END*
* &END XC_FUNCTIONAL*
* &HF*
* &SCREENING*
* EPS_SCHWARZ 1.0E-6*
* &END*
* &MEMORY*
* MAX_MEMORY 100*
* &END*
* &INTERACTION_POTENTIAL*
* POTENTIAL_TYPE MIX_CL_TRUNC*
* OMEGA 0.2*
* SCALE_LONGRANGE 0.777964*
* SCALE_COULOMB 0.222036*
* CUTOFF_RADIUS 5.0*
* T_C_G_DATA t_c_g.dat*
* &END*
* &END*
* &XC_GRID*
* XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd
derivatives of the XC functional*
* &END XC_GRID*
* &END XC*
* &END DFT*
* &SUBSYS*
* &TOPOLOGY*
* &CENTER_COORDINATES*
* &END CENTER_COORDINATES*
* &END TOPOLOGY*
* &CELL*
* ABC 30.0 30.0 30.0*
* PERIODIC XYZ*
* &END CELL*
* &COORD*
* N 0.01468800 2.00544200 -0.29683900*
* N -2.37562900 2.41155000 -0.13186300*
* N -2.41200400 -2.37377100 -0.17491600*
* N 2.41112400 2.37299900 -0.12658700*
* N -0.01307800 -2.00591400 -0.34375500*
* N 2.37788800 -2.41418900 -0.17065800*
* C -4.17222800 0.73645800 -0.00309900*
* C -0.67412900 4.18239500 0.01934000*
* C -4.18380100 -0.67562700 -0.02014000*
* C 0.73808000 4.17070300 0.02178600*
* C -2.78102300 1.14403300 -0.18692600*
* C -1.10192300 2.79691600 -0.16605600*
* C -2.79906300 -1.10173400 -0.21220500*
* C 1.14375300 2.77826000 -0.16260500*
* C -0.73890800 -4.16630900 -0.00019300*
* C 4.18311400 0.67096100 0.00115100*
* C 0.67355900 -4.17905700 0.00226800*
* C 4.17314700 -0.74140800 -0.01277100*
* C -1.14329800 -2.77792600 -0.20621200*
* C 2.79688300 1.09912600 -0.17512500*
* C 1.10326800 -2.79777700 -0.20275300*
* C 2.78178900 -1.14729500 -0.19912900*
* C -5.34524900 1.46617200 0.20504700*
* C -1.38645100 5.36877700 0.20954200*
* C -5.36863500 -1.39063500 0.17089500*
* C 1.47037200 5.34443400 0.21437700*
* C -6.53049700 0.75063900 0.38667600*
* C -0.65342400 6.54324100 0.39406800*
* C -6.54209900 -0.66018000 0.36971000*
* C 0.75719100 6.53149500 0.39645600*
* C -1.47251300 -5.33425600 0.22345700*
* C 5.36943600 1.38205000 0.19903500*
* C 1.38473700 -5.36039200 0.22884400*
* C 5.34798200 -1.47459500 0.17084800*
* C -0.76071300 -6.51537100 0.44153000*
* C 6.54461400 0.64821000 0.37381100*
* C 0.65044900 -6.52827600 0.44412700*
* C 6.53422100 -0.76263800 0.36007100*
* H -5.31982100 2.55648400 0.22741200*
* H -2.47726000 5.36199000 0.21499900*
* H -5.36047700 -2.48141400 0.16783300*
* H 2.56090800 5.31878300 0.22274500*
* H -7.46690300 1.28881400 0.54987000*
* H -1.17840000 7.48942700 0.54335800*
* H -7.48727000 -1.18662900 0.52012100*
* H 1.29740200 7.46875700 0.54746900*
* H -2.56294400 -5.30668600 0.23110100*
* H 5.36158400 2.47267500 0.21857200*
* H 2.47541900 -5.35281000 0.24119000*
* H 5.32277600 -2.56515200 0.16738300*
* H -1.30192600 -7.44735900 0.61932200*
* H 7.49034300 1.17231500 0.52877000*
* H 1.17373400 -7.47001200 0.62407400*
* H 7.47217800 -1.30348900 0.50426500*
* H -0.95410508 0.01210298 -0.52371821*
* H 0.94993522 -0.00596112 -0.48792422*
* N -2.00779500 0.01729500 -0.33767900*
* N 2.00585900 -0.01636500 -0.31524900*
* &END COORD*
* &KIND N*
* BASIS_SET DZVP-GTH*
* POTENTIAL GTH-PBE*
* BASIS_SET AUX_FIT cFIT3*
* &END KIND*
* &KIND C*
* BASIS_SET DZVP-GTH*
* POTENTIAL GTH-PBE*
* BASIS_SET AUX_FIT cFIT3*
* &END KIND*
* &KIND H*
* BASIS_SET DZVP-GTH*
* POTENTIAL GTH-PBE*
* BASIS_SET AUX_FIT cFIT3*
* &END KIND*
* &END SUBSYS*
*&END FORCE_EVAL*
*Best wishes, *
*Xiang-Yang Liu*
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