[CP2K-user] [CP2K:19350] cp2k vs. gaussian software

[K.AK]

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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