[CP2K-user] [CP2K:19331] cp2k vs. gaussian software

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 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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