Re: EDA last final step error

dummy@example.com (sobereva) — Mon, 28 Sep 2026 01:24:32 +0000

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.

Re: EDA last final step error

dummy@example.com (Chhanda Paul) — Sun, 27 Sep 2026 08:52:21 +0000

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

Re: EDA last final step error

dummy@example.com (Chhanda Paul) — Sun, 27 Sep 2026 08:48:42 +0000

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

Re: EDA last final step error

dummy@example.com (sobereva) — Sat, 26 Sep 2026 15:06:04 +0000

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

EDA last final step error

dummy@example.com (Chhanda Paul) — Sat, 26 Sep 2026 14:35:13 +0000

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 -23.99624700 -1.89419700 5.84803100

Kindly help me to resolve this issue. Thank you.

Multiwfn forum / EDA last final step error

Re: EDA last final step error

Re: EDA last final step error

Re: EDA last final step error

Re: EDA last final step error

EDA last final step error