[CP2K-user] [CP2K:19346] cp2k vs. gaussian software

[Lucas Lodeiro]

AFAIK, a complete match between both codes is a little bit difficult, due
to their different approaches to compute terms, use of GAPW scheme among
others. But take into account that B3LYP in G program is defined in a
"special" way ussing the VWN3 functional instead VWN5, the later is the
"correct" one (as is stated in the VWN paper) and the most used definition
of B3LYP in most programs... This difference in the functional definition
triggers some appreciable differences, and have to taken into account.
For a closer matching with G program you need to use the VWN3 instead of
VWN5, check it.

Regards - Lucas

El mar, 10 oct 2023 a las 21:50, K.AK (<koshima02 at gmail.com>) escribió:

> Dear Jürg Hutter & cp2k experts
>
> I tried to simulate optimization with suggested conditions.
>
> But, the atomic charge were a little different in case of gaussian or cp2k
> software.
> I confirmed the structure consistment with before and after optimization.
> The results of mulliken atomic sharge are below.
>
>       Gaussian         cp2k
> F    -0.27228      -0.29413
> O   -0.476218    -0.424407
> O   -0.490938    -0.44221
> N   -0.571762    -0.522822
> H    0.29534       0.29644
> N   -0.611851    -0.56184
> H   0.298201      0.299782
> C   0.268481      0.302454
> C   0.569844      0.487981
> C   0.747199      0.650784
> C   0.092956      0.057482
> H   0.151035      0.150487
>
> What did the difference of charges be caused?
> Is this charge difference an acceptable difference in DFT field?
>
> regards
> K.AK
> 2023年10月11日水曜日 0:02:21 UTC+9 K.AK:
>
>> Dear Jürg Hutter & cp2k users
>>
>> Thank you for your suggestion.
>>
>> I try to do simutation with the set conditions you suggested.
>>
>> regards
>> K.AK
>>
>> 2023年10月10日火曜日 16:50:45 UTC+9 Jürg Hutter:
>>
>>> Hi
>>>
>>> use a larger box.
>>> use a cubic box.
>>> use PERIODIC NONE and a corresponding POISSON SOLVER
>>>
>>> make the other changes I suggested.
>>>
>>> regards
>>> JH
>>>
>>> ________________________________________
>>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK
>>> <kosh... at gmail.com>
>>> Sent: Tuesday, October 10, 2023 9:46 AM
>>> To: cp2k
>>> Subject: Re: [CP2K:19332] cp2k vs. gaussian software
>>>
>>> Dear Jürg Hutter & cp2k community
>>> Thank you for reply.
>>>
>>> I confirmed the structure after geometry optimization.
>>>
>>> As attached snapshots, I get the much different structure of before and
>>> after optimization.
>>> I am putting in attachment the obtained snapshots (left:before, right:
>>> after).
>>>
>>> Probably, I think that the molecule connectivities did not keep the
>>> initial atoms under simulation.
>>> In case of Gaussian program, I confirmed the consistment of structure
>>> with before and after optimization.
>>>
>>> How do I solve this problem?
>>> Please advise the method to solve it.
>>>
>>>
>>>
>>> regards
>>> K.AK[before optimization.png][after optimization.png]
>>> 2023年10月10日火曜日 16:21:51 UTC+9 Jürg Hutter:
>>> Hi
>>>
>>> I made some changes to your input:
>>>
>>> EPS_ISO -> use the default value
>>> &MGRID
>>> CUTOFF 400
>>> NGRIDS 4
>>> REL_CUTOFF 60
>>> &END MGRID
>>> I used the default interaction potential. You probably should use
>>> a setting for an isolated molecule (Poisson solver, Periodicity NONE)
>>> to get best comparison to QC programs.
>>> I also used an cubic box, I don't see why you have does angles defined.
>>>
>>> I calculated the charges at the initial geometry:
>>>
>>> CP2K G16
>>> 1 C 0.298435 0.302041
>>> 2 C 0.058327 0.056900
>>> 3 N -0.521926 -0.521311
>>> 4 C 0.648801 0.647720
>>> 5 N -0.562059 -0.561722
>>> 6 C 0.486531 0.485664
>>> 7 F -0.297309 -0.295955
>>> 8 O -0.430784 -0.419662
>>> 9 H 0.303720 0.295938
>>> 10 O -0.441045 -0.438800
>>> 11 H 0.297841 0.299063
>>> 12 H 0.159468 0.150124
>>>
>>> Maybe the different Mulliken charges are due to another problem,
>>> e.g. different geometries after optimization?
>>>
>>> regards
>>> JH
>>>
>>> ________________________________________
>>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK
>>> <kosh... at gmail.com>
>>> Sent: Monday, October 9, 2023 11:29 AM
>>> To: cp2k
>>> Subject: [CP2K:19322] cp2k vs. gaussian software
>>>
>>> Dear experts,
>>>
>>> I am performing DFT calculations using the QS method.
>>>
>>> Also, I did the same optimization using Gaussian.
>>> In the case of Gaussian software, the simulated conditions were below.
>>> Basis set: 6-31G(d,p), Simulation: DFT, B3LYP
>>>
>>> But, the results of atomic charge caluculated from Mulliken population
>>> are much different.
>>> (I used ALL_POTINTIALS at cp2k/data/ as potentials.)
>>>
>>> Please advise about the cp2k simulation method and input file.
>>>
>>> I am putting in attachment my input.
>>>
>>> Best wishes
>>> K.AK
>>>
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