[CP2K-user] [CP2K:19332] cp2k vs. gaussian software

[K.AK]

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[image: before optimization.png][image: 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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