Multiwfn forum

kang

Member

Registered: 2024-02-26

Posts: 4

sobEDA promol.gjf coordinate issue

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: sobEDA promol.gjf coordinate issue

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

Member

Registered: 2024-02-26

Posts: 4

Re: sobEDA promol.gjf coordinate issue

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

Best regards,
Kang