[CP2K-user] [CP2K:14503] Re: TDDFPT calculations with CP2K7.1 using the range-separated functionals
Vladimir Rybkin
rybk... at gmail.com
Mon Jan 11 23:07:33 UTC 2021
Sorry, I really read the differences incorrectly. Thank you, Lukas, for
correcting me.
понедельник, 11 января 2021 г. в 21:02:30 UTC+1, Lucas Lodeiro:
> Hi Liu,
> I did not run TDDFT calculations, but I did some tests between CP2K and
> other programs like G09. As Vladimir says, your basis sets are not the
> same, and some difference could appear due to this reason. But in your case
> the differences are big, 1.6 eV approx. I found that some default settings
> of convergences criterium are differents, for example the *EPS_SCF* which
> is 1E-8 in G09, you could tight your convergence criterion, *EPS_SCF, *
> *EPS_DEFAULT, **EPS_SCHWARZ* to -8, -12 and -8 to get results with
> similar convergences in both programs. Also, you are using a PBC
> calculation in a big cell, but maybe it is no sufficient to mimic the
> isolated molecule as in G09... and yout cutoff radius for HF is a little
> bit short, if you run a non-periodic calculation, you can use just the long
> range potential without the truncation.
> Finally, just to speed up, you can use OT instead of diagonalization
> method, with it you can use *ADMM_PURIFICATION_METHOD *MO_DIAG.
>
> In order to have the same basis sets, as vladimir says, you could explore
> to use the same basis sets in both programs, you can get basis sets to both
> programs from: https://www.basissetexchange.org/
> And the Auxiliary basis set is the minimum one, you could explore FIT and
> pFIT basis set to check if the result is sensitive.
>
> Regards
> Lucas Lodeiro
>
> El lun, 11 ene 2021 a las 13:01, Vladimir Rybkin (<ry... at gmail.com>)
> escribió:
>
>> 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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>
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