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#1 Re: Multiwfn and wavefunction analysis » EDA convergence issue » 2024-02-27 17:22:05

kang

Thanks to your invaluable advice, I have gained significant insight. Following your suggestion, I tested the Field=z+1 option and achieved a noticeably smoother curve compared to the previous results. Hence normally converged for all IRC points. I sincerely appreciate your guidance and wanted to share this outcome with you.

Best Regards,
Kang


f2-heterolytic-zfield.png

#2 Re: Multiwfn and wavefunction analysis » sobEDA promol.gjf coordinate issue » 2024-02-27 08:46:06

kang

Thank you for your kindness :) The calculations have been successfully completed.

Best regards,
Kang

#3 Multiwfn and wavefunction analysis » EDA convergence issue » 2024-02-27 08:23:56

kang
Replies: 3

Dear SobEDA developer,


I performed sobEDA calculations for F2's heterolytic cleavage, considering various bond lengths. Starting from 0.5 AU, I incremented by 0.15 AU until reaching 2.9 AU. Below is a summary of the results. As indicated in the summary.txt, there were errors encountered for several bond lengths during the calculations. Specifically, I have attached the result files for 0.95 and 1.1 AU.

# fragment.txt
2
1 1
1
-1 1
2
# two system.xyz files
--------------------------------------------------------
2
bond length = 0.95 AU
 F    0.000000000000    0.000000000000   -0.475000000000
 F    0.000000000000    0.000000000000    0.475000000000
--------------------------------------------------------
2
bond length = 1.1 AU
 F    0.000000000000    0.000000000000   -0.550000000000
 F    0.000000000000    0.000000000000    0.550000000000
 --------------------------------------------------------
# template.gjf
#p b3lyp/6-31G* em=gd3bj ExtraLinks=L608 nosymm

opted geometry

0 1
[geometry]

-5 5
# summary.txt
# F2 heterolytic cleavage result

--------------------------------------------------------------------
length      E_Tot       E_Els       E_Pauli     E_Orb        E_Ccorr
--------------------------------------------------------------------

  0.50        4955.52      694.12     7276.44    -2972.87      -42.17
  0.65        1547.31     -636.36     4203.55    -1984.73      -35.15
  0.80         262.67     -755.80     2380.40    -1333.16      -28.77
  0.95    -------------------------- Error --------------------------
  1.10        -421.39     -645.94     1236.17     -991.57      -20.05
  1.25    -------------------------- Error --------------------------
  1.40    -------------------------- Error --------------------------
  1.55    -------------------------- Error --------------------------
  1.70    -------------------------- Error --------------------------
  1.85        -462.37     -183.87       48.82     -321.65       -5.68
  2.00    -------------------------- Error --------------------------
  2.15    -------------------------- Error --------------------------
  2.30    -------------------------- Error --------------------------
  2.45        -410.30     -132.81        3.44     -279.21       -1.71
  2.60        -402.32     -132.81        0.81     -269.47       -0.85
  2.75	  -------------------------- Error --------------------------
  2.90        -380.62     -112.67        0.58     -267.95       -0.58

Upon referencing the attached output files, it was observed that the SCF convergence was not achieved using the default DIIS method for the result at 0.95 AU.

# google_drive/0.95AU/fragment1.out
.
.
>>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RB3LYP) =  -98.9435464416     A.U. after  129 cycles
            NFock=128  Conv=0.25D-07     -V/T= 2.0083
 KE= 9.812919884498D+01 PE=-2.310227613054D+02 EE= 3.395001601885D+01
 Convergence failure -- run terminated.
 .
 .

So, I added the keywords "scf=dm" and "scf=xqc" to the template.gjf file and performed two additional calculations. The EDA results seemed to be obtained normally, but some concerning error codes were also outputted. Can we trust the results despite the error codes, disregarding them?

# google_drive/0.95AU_scf=dm/result.txt
...
E_els = -354.7132107182 Hartree
E_x = -19.387852 Hartree
E_c = -0.859346 Hartree
E_disp = -0.0002765218 Hartree
Frozen state energy: 1) Hartree
(standard_in) 1: syntax error		<-- syntax error?
(standard_in) 1: syntax error		<-- syntax error?

*************************
***** Final results *****
*************************

Total interaction energy:    878.17 kcal/mol

Physical components of interaction energy derived by sobEDA:
...

Below is a plot of the results obtained by adding the "scf=dm" keyword. Using "scf=dm" or "scf=xqc" keywords led to convergence on more IRC points than DIIS, but still fails on some points due to similar errors. Error IRC points were excluded from the plot. The interaction energy plot appears to be not as smooth as expected. Could you advise on the possible reasons for this?
(I also performed homolytic cleavage for F2, but the resulting curve is also not smooth.)

f2.png

https://drive.google.com/file/d/1NXJtO1 … drive_link

On the other hand, smooth energy curves were successfully obtained for the calculation results of the heterolytic cleavage of H2O2.

h2o2.png

https://drive.google.com/file/d/1LSTc66 … drive_link

Detail output files:
https://drive.google.com/drive/folders/ … drive_link


Best Regards,
Kang

#4 Multiwfn and wavefunction analysis » sobEDA promol.gjf coordinate issue » 2024-02-26 17:12:58

kang
Replies: 2

Dear SobEDA developer,

I encountered the following error while performing some calculations. Upon checking the log file, it seemed that there was an error in the input geometry during the process of creating promol.gjf, resulting in an error. Geometry of first fragment is duplicated..

Could you provide a guidance on how to resolve this issue?

Thank you.



-------------------------------------------------------------------------------------
#### fragment.txt ####
2
1 1
1-2
-1 1
3-4
-------------------------------------------------------------------------------------
#### system.xyz ####
2
-150.53538671576817
O    0.000000000000    0.400000000000    0.000000000000
H   -0.891168934258    1.003844857836    0.000000000000
O    0.000000000000   -0.400000000000    0.000000000000
H    0.891168934258   -1.003844857836    0.000000000000
-------------------------------------------------------------------------------------
#### promol.gjf ####
%oldchk=promol.chk
#p b3lyp/6-31G* em=gd3bj ExtraLinks=L608 nosymm scf=maxcyc=-1 guess=read iop(4/6=222)

opted geometry

  0  1
O      0.00000000    0.40000000    0.00000000  ㅜ fragment 1 geometry
H     -0.89116893    1.00384486    0.00000000  ㅗ
O      0.00000000    0.40000000    0.00000000  ㅜ  duplicated same geometry
H     -0.89116893    1.00384486    0.00000000  ㅗ

-5 5
-------------------------------------------------------------------------------------

Detail output files are on google drive :

https://drive.google.com/drive/folders/ … sp=sharing

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