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#1 2026-09-26 14:35:13
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
EDA last final step error
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.
Offline
#2 2026-09-26 15:06:04
Re: EDA last final step error
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
Offline
#3 2026-09-27 08:48:42
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Thank you, Sir. I tried what you suggested, but I am still facing the same problem.
Offline
#4 2026-09-27 08:52:21
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Sir, if you have any other solution for this issue, could you please suggest it?
Offline
#5 2026-09-28 01:24:32
Re: EDA last final step error
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.
Offline
#6 2026-10-03 12:30:03
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Offline
#7 2026-10-03 12:31:31
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
xyz coordinates
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Offline
#8 2026-10-03 12:35:48
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Dear Sir, I hope the above images help. If you need more detailed information, please let me know.
Offline
#9 2026-10-03 19:56:57
Re: EDA last final step error
What I can see from your screenshot is that "unfchk" command is not available, it is a utility in Gaussian installation folder. You must properly install Gaussian and configure your running envirnoment so that sobEDA.sh can successfully call "unfchk" command.
I don't know what the first screenshot corresponds to, it is seemingly irelevant to sobEDA analysis. opt freq scf=xqc keywords should not be included in this analysis.
PS (not related to sobEDA anlysis): Using scf=xqc is highly deprecated to be used as a default keyword, the QC stage is quite slow and easy to converge to unstable wavefunction. Also, =noraman is a well-known fully redundant option, Gaussian doesn't calculate Raman activity during frequency analysis by default when DFT is used.
Offline
#10 2026-10-04 02:57:35
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Sorry for the confusion, Sir. The first screenshot corresponds to the geometry optimization input file. However, that was not required at the time of EDA calculation, and only the coordinates were taken.
Sir, I wanted to tell you one more thing that the EDA calculations for all other molecular systems are running successfully, but only for this particular molecular system, I am facing this problem. In my most recent submission, I omitted the scf=xqc keyword as per your suggestion, but the error persists.
Offline
#12 2026-10-06 06:29:31
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
template.gjf
template:
#p rpbe1pbe def2svp em=gd3bj ExtraLinks=L608 nosymm
opted geometry
0 1
[geometry]
-13 5
fragment.txt
2
0 1
1-174
0 1
175-348
system.xyz
348
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Sir... these were my last used template.gjf, fragment.txt, and system.xyz files for EDA calculation for this particular molecular system. Could you please run this calculation to check and resolve the resulting error?? I am repeatedly getting "Basis set data is not on the checkpoint file" error. When using the same keywords for other molecular systems, I obtained successful EDA results. Only for this particular molecular system, it is getting stuck before generating promol.out file, and therefore, the final step is unable to complete. It would be really helpful if you could run the calculation and let me know where my mistake is. Thank you for your time, Sir.
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#13 2026-10-06 11:17:04
Re: EDA last final step error
Please make sure that, as I mentioned previously, unfchk command is available (i.e. can be invoked by sobEDA.sh). This is independent on your input files, but running environment. If unfchk command is indeed available, please run "export GAUSS_MEMDEF=4GB" before running sobEDA.sh, so that GAUSS_MEMDEF environment variable is increased to a large enough value. This value determines the maximum memory that unfchk/formchk can be utilized, the default value is too small for converting large systems.
If you are pretty sure that this issue doesn't come from the unfchk/formchk step, you can send the input files to my E-mail (rather than directly paste here), I will try to run.
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#14 2026-10-06 17:35:11
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Dear Sir, I sent my input files to your E-mail. Kindly have a look at them at your convenience.
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#15 2026-10-06 21:16:23
Re: EDA last final step error
I don't find any issue when running sobEDA based on your provided files:
[root@localhost tmp]# /sob/sobEDA.sh
Number of fragments: 2
Charge and spin multiplicity of fragment 1: 0 1
Indices of atoms in fragment 1: 1-174
Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf)
Running: g16 < fragment1.gjf &> fragment1.out
Finished successfully!
Running: formchk fragment1.chk fragment1.fch
Energy components of fragment 1:
E_tot = -3184.52500742 Hartree
E_T = 3150.891484 Hartree
E_els = -5871.6998116493 Hartree
E_x = -444.739577 Hartree
E_c = -18.812155 Hartree
E_disp = -0.1649477707 Hartree
Charge and spin multiplicity of fragment 2: 0 1
Indices of atoms in fragment 2: 175-348
Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf)
Running: g16 < fragment2.gjf &> fragment2.out
Finished successfully!
Running: formchk fragment2.chk fragment2.fch
Energy components of fragment 2:
E_tot = -3184.52444626 Hartree
E_T = 3150.895629 Hartree
E_els = -5871.6978289973 Hartree
E_x = -444.744350 Hartree
E_c = -18.812861 Hartree
E_disp = -0.1650352627 Hartree
Generating fch file of promolecular state via Multiwfn (promol.fch)
Running: unfchk promol.fch promol.chk
Generating Gaussian input file of promolecular state via Multiwfn (promol.gjf)
Running: g16 < promol.gjf &> promol.out
Finished successfully!
Energy components of promolecular state:
E_tot = -6369.31107284 Hartree
E_T = 6301.787113 Hartree
E_els = -11743.4401950744 Hartree
E_x = -889.547894 Hartree
E_c = -37.688016 Hartree
E_disp = -0.4220807656 Hartree
Generating Gaussian input file of final state (final.gjf)
Running: g16 < final.gjf &> final.out
Finished successfully!
Energy components of final state:
E_tot = -6369.16498157 Hartree
E_T = 6301.596663 Hartree
E_els = -11743.1587828044 Hartree
E_x = -889.492754 Hartree
E_c = -37.688027 Hartree
E_disp = -0.4220807656 Hartree
Frozen state energy: -6369.11343980710 Hartree
*************************
***** Final results *****
*************************
Total interaction energy: -72.49 kcal/mol
Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): -26.70 kcal/mol
Exchange (E_x): -40.14 kcal/mol
Pauli repulsion (E_rep): 124.02 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep): 83.88 kcal/mol
Orbital (E_orb): -32.34 kcal/mol
DFT correlation (E_DFTc): -39.53 kcal/mol
Dispersion correction (E_dc): -57.79 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -97.33 kcal/mol
Please do not forget to cite original paper of Multiwfn program and sobEDA method in your work!Offline
#16 2026-10-07 03:52:40
- Chhanda Paul
- Member
- Registered: 2026-09-26
- Posts: 10
Re: EDA last final step error
Thank you so much, Sir. I also wanted to let you know that I incorporated the keywords you sent me yesterday into the sobEDA file and reran the calculations. I have now obtained the results from those calculations as well. Thank you so much for your continued help, time, and effort, Sir.
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