[CP2K-user] [CP2K:19351] cp2k vs. gaussian software

[Matt Watkins]

Hi,
in the pictures you posted the order of the atoms seems totally different 
between the two codes. Are you sure you have labelled / specified 
coordinates for your atoms consistently when running the two codes?
Matt

On Wednesday, 11 October 2023 at 08:56:39 UTC+1 K.AK wrote:

> Dear Jürg Hutter & cp2k experts
>
> Thank you for your help.
>
> Your results are great consistment.
> but, I did not get the same results.
> Probably, I think the accurate conditions for gaussian and cp2k program.
>
> If possible, it would be helpful if you could attach the file calculation 
> terms or input failes (gaussian: .gjf , cp2k: .inp).
>
> regards
> K.AK
>
> 2023年10月11日水曜日 16:16:38 UTC+9 Jürg Hutter:
>
>> Hi 
>>
>> for your reference, here are the charges I get after geometry 
>> optimization. 
>> I used default settings in both codes. 
>> G16 CP2K 
>> 1 C 0.302512 0.302685 
>> 2 C 0.056933 0.056588 
>> 3 N -0.521581 -0.521206 
>> 4 C 0.650616 0.649432 
>> 5 N -0.561838 -0.561196 
>> 6 C 0.487665 0.486565 
>> 7 F -0.293979 -0.294131 
>> 8 O -0.424335 -0.423591 
>> 9 H 0.296440 0.296449 
>> 10 O -0.442591 -0.441756 
>> 11 H 0.299573 0.299576 
>> 12 H 0.150585 0.150585 
>>
>> regards 
>> JH 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK <
>> kosh... at gmail.com> 
>> Sent: Wednesday, October 11, 2023 2:50 AM 
>> To: cp2k 
>> Subject: Re: [CP2K:19346] cp2k vs. gaussian software 
>>
>> 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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