[CP2K-user] [CP2K:19347] cp2k vs. gaussian software

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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/b76622de-96aa-4f99-8036-b6dcec35bba1n%40googlegroups.com?utm_medium=email&utm_source=footer>.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/6cd294cb-df87-42fc-940a-5915617eba91n%40googlegroups.com?utm_medium=email&utm_source=footer>.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/22976020-bd34-4b6f-9c42-d7d0744cbc7an%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075986771A204445FE85B6999FCCA%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.