EDA last final step error

Chhanda Paul · 2026-09-26 14:35:13

Dear Sir/Ma'am, I am currently experiencing an issue with the EDA calculation. The last step result has not been formed. there is an error, BASIS SET DATA is not on the checkpoint file. I am providing my template, fragments, and coordinates in this post for your perusal.

template:
#p rpbe1pbe/gen em=gd3bj ExtraLinks=L608 nosymm scf=xqc

opted geometry

0 1
[geometry]

-N -O -C -H
def2svp
****

-13 5

Fragments:
2
0 1
1-174
0 1
175-348

xyz coordinates:
348
mol1
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H -23.95962700 -3.56050500 6.45520200
H -23.99624700 -1.89419700 5.84803100

Kindly help me to resolve this issue. Thank you.

sobereva · 2026-09-26 15:06:04

I don't find any reason that "gen" is actually needed from you input file. I strongly suggest making things simple, namely using "pbe1pbe/def2SVP" keyword instead. Also scf=xqc should not be used when performing sobEDA, in the latest version of sobEDA tutorial you can find:

Note that scf=QC or scf=XQC should not be used, because output information of quadratic convergence code is incompatible with sobEDA.sh

Chhanda Paul · 2026-09-27 08:48:42

Thank you, Sir. I tried what you suggested, but I am still facing the same problem.

Chhanda Paul · 2026-09-27 08:52:21

Sir, if you have any other solution for this issue, could you please suggest it?

sobereva · 2026-09-28 01:24:32

I need more detailed information. At least all information outputed by sobEDA.sh should be provided, and error prompt part along with corresponding .gjf file of failed Gaussian task should be given.

Chhanda Paul · Today 12:30:03

Chhanda Paul · Today 12:31:31

xyz coordinates

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Chhanda Paul · Today 12:35:48

Dear Sir, I hope the above images help. If you need more detailed information, please let me know.

Multiwfn forum

#1 2026-09-26 14:35:13

EDA last final step error

#2 2026-09-26 15:06:04

Re: EDA last final step error

#3 2026-09-27 08:48:42

Re: EDA last final step error

#4 2026-09-27 08:52:21

Re: EDA last final step error

#5 2026-09-28 01:24:32

Re: EDA last final step error

#6 Today 12:30:03

Re: EDA last final step error

#7 Today 12:31:31

Re: EDA last final step error

#8 Today 12:35:48

Re: EDA last final step error

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