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#1 Re: Multiwfn and wavefunction analysis » EDA last final step error » Today 12:35:48
Dear Sir, I hope the above images help. If you need more detailed information, please let me know.
#2 Re: Multiwfn and wavefunction analysis » EDA last final step error » Today 12:31:31
xyz coordinates
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#4 Re: Multiwfn and wavefunction analysis » EDA last final step error » 2026-09-27 08:52:21
Sir, if you have any other solution for this issue, could you please suggest it?
#5 Re: Multiwfn and wavefunction analysis » EDA last final step error » 2026-09-27 08:48:42
Thank you, Sir. I tried what you suggested, but I am still facing the same problem.
#6 Multiwfn and wavefunction analysis » EDA last final step error » 2026-09-26 14:35:13
- Chhanda Paul
- Replies: 7
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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Kindly help me to resolve this issue. Thank you.
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