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

[K.AK]

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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