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

[Jürg Hutter]

Here is my G16 command line:

#N RB3LYP/6-31G** 5D opt

How about you posting your cp2k input file. Did you follow my
suggestions?

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Sent: Wednesday, October 11, 2023 9:56 AM
To: cp2k
Subject: Re: [CP2K:19350] cp2k vs. gaussian software

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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