WB97XD METHOD

ışılay öztürk

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Oct 6, 2021, 2:59:56 AM10/6/21

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Dear all,

Can someone help me using wb97xd method, what am I doing wrong?

I just start using CP2K so new, I would appreciate it if you can help me.

Best regards

Işılay Öztürk

--

_______________________

PhD. Student Işılay Öztürk

Ege University // Tallinn University of Technology
Graduate School of Natural and Applied Science
Departmant of Chemistry / Physical Chemistry
Izmir / TURKEY // Tallinn / ESTONIA

o-wb97xd.inp

o-wb97xd.out

Frederick Stein

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Oct 6, 2021, 1:54:25 PM10/6/21

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Dear Işılay ,

I see several mistakes:

- If you use the vanilla POTENTIAL file, then the requested pseudo potentials do not exist. I suggest PBE0 pseudopotentials instead which you may take from the trunk (https://github.com/cp2k/cp2k/blob/master/data/POTENTIAL_UZH#L6028).

- The requested option WB97XD for the &XC_FUNCTIONAL has not been predefined. You have to define it yourself.

&XC

&XC_FUNCTIONAL

# This section activates the WB97XD functional from LibXC

&HYB_GGA_XC_WB97X_D

&END HYB_GGA_XC_WB97X_D

&END XC_FUNCTIONAL

#You have to set the HF section manually
&HF
FRACTION 1.000
&SCREENING

# You have to check whether this parameter is small enough for your purposes

EPS_SCHWARZ 1.0E-6
&END
&INTERACTION_POTENTIAL

#You have a periodic system, thus you need a truncated potential

POTENTIAL_TYPE MIX_CL_TRUNC

#Please double-check the correct parameter

    SCALE_COULOMB 0.22036
    SCALE_LONGRANGE 0.77964
    OMEGA 0.20

# The truncation radius is roughly half the nearest-neighbour distance

CUTOFF_RADIUS 6.0

&END
&MEMORY

#You might use a higher value depending on the available memory

MAX_MEMORY 1000
&END

&END

&END XC

There is still the dispersion correction missing. But I haven't found any hint how to implement the correct damping function.

- You can remove the &SE section in the &QS section because it refers to semiempirical methods which you are not using.

Best,

Frederick

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Oct 7, 2021, 3:04:38 AM10/7/21

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Thank you so much for your comments

Best regards

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6 Ekim 2021 Çarşamba tarihinde saat 20:54:25 UTC+3 itibarıyla Frederick Stein şunları yazdı:

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