sobEDA promol.gjf coordinate issue

kang · 2024-02-26 17:12:58

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 ? fragment 1 geometry
H -0.89116893 1.00384486 0.00000000 ?
O 0.00000000 0.40000000 0.00000000 ? duplicated same geometry
H -0.89116893 1.00384486 0.00000000 ?

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

Detail output files are on google drive :

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

sobereva · 2024-02-26 19:48:10

Hello,

Your system.xyz is problematic. This file actually contains four atoms, however the first line is 2, it should be replaced with 4.

kang · 2024-02-27 08:46:06

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

Best regards,
Kang

Multiwfn forum

#1 2024-02-26 17:12:58

sobEDA promol.gjf coordinate issue

#2 2024-02-26 19:48:10

Re: sobEDA promol.gjf coordinate issue

#3 2024-02-27 08:46:06

Re: sobEDA promol.gjf coordinate issue

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