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I have a problem with calculating Transition State using NEB-TS. Here is my input file:

# ORCA input file
# B3LYP DFT calculation with STO-3G basis set for TS optimization

! B3LYP STO-3G NEB-TS Opt Freq
%neb
  neb_end_xyzfile "keto.xyz"
end

* xyz 0 1
  C   -3.98603186062020      2.32749052231024     -0.00018529714901
  C   -2.78133170737179      1.56087181204556      0.00006187469523
  C   -1.53485769090100      2.27995228482030      0.00018458109487
  N   -1.60753127148660      3.63045101826785      0.00011349676981
  H   -0.57051491484871      1.73754058431409      0.00035037612748
  O   -3.99798358256491      3.66225005153691     -0.00026622982282
  H   -4.96606106167314      1.80310951487210     -0.00027978853931
  F   -2.80280838134731      0.17962388908159      0.00015455910114
  H   -0.68689499634773      4.13790319298241      0.00012799308035
  H   -2.83390453283858      3.91683712976893     -0.00026156535776
*

the xyz files for both the reactant and product is already optimized, but when i run the code, it shows this error:

[file orca_main/mainelprop.cpp, line 76]: Error: Cannot open GBW file: TS.gbw

When i search for the gbw, it was there, named:

TS_im0.gbw
TS_im1.gbw
TS_im2.gbw
TS_im3.gbw
TS_im4.gbw
TS_im5.gbw
TS_im6.gbw
TS_im7.gbw
TS_im8.gbw
TS_im9.gbw

But it has that error message, what can i do?

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  • $\begingroup$ I think the problem might be in the TS optimisation part, not the NEB part. Does your output have any other warning or error messages? $\endgroup$
    – S R Maiti
    Commented May 31 at 9:53

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