[CP2K-user] TDDFPT calculations with CP2K7.1 using the range-separated functionals
Vladimir Rybkin
rybk... at gmail.com
Mon Jan 11 16:01:20 UTC 2021
Dear Xiang-Yang Liu,
most importantly: you are using different basis sets in Gaussian and CP2K
(CP2K also use pseudopotentials). With this difference in mind you
differences are within reasonable. Generally, difference below 0.1 eV for
TDDFT implementations is not "great".
Yours,
Vladimir
понедельник, 11 января 2021 г. в 14:49:47 UTC+1, lx... at gmail.com:
> 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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