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I keep getting the following error for my orca code:

[file orca_main/maininp1.cpp, line 17547]: ERROR: expect a '$', '!', '%', '*' or '[' in the input

[file orca_main/maininp1.cpp, line 17547]: ERROR: expect a '$', '!', '%', '*' or '[' in the input

The input file is named input.inp and is as follows:

!B3LYP 6-311+G(d,p) D4 OPT PAL16
* xyzfile -2 1 reactants.xyz *

$new_job
!B3LYP 6-311+G(d,p) D4 OPT PAL16
* xyzfile -2 1 products.xyz *
# ----------------------
# NEB Job
$new_job

!B3LYP 6-311+G(d,p) D4 NEB FREQ MORead PAL16

% moinp "input.gbw" "input_job2.gbw" end

%neb
        NEB_END_XYZFILE "input_job2.xyz"
        Nimages 6
        PREOPT_ENDS TRUE
end

* xyzfile -2 1 input.xyz *

Is it acceptable to have both the geometry optimizations and the transition state calculation in succession in the same input file? Or is there something actually wrong with the syntax? If anyone could point out the error to me, that would be greatly appreciated.

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  • $\begingroup$ ORCA has a new %compound job interface which I think is more transparent and intuitive to use. $\endgroup$
    – S R Maiti
    Dec 1, 2023 at 21:19

1 Answer 1

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You shouldn't have a * after the name of the coordinate file; the line should just be:

* xyzfile -2 1 filename.xyz

It also looks like your moinp command might not be correct... According to the Orca manual (p.g. 781):

# Alternatively NEB can be started on user prepared wavefunctions for each image.`

# The names of of these wavefunction files should consist of a user-chosen basename

# and the extension ’_imN.gbw’, where N is the image number.

# The basename should be provided in the input, ORCA will add extension ’_imN.gbw’

Restart_GBW_BaseName "NEB2" # use the wavefunctions from file NEB2_imN.gbw
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    $\begingroup$ I've tried it and the error persists. Does it have anything to do with how NEB is used? For example, there are keywords for NEB as NEB-CI and NEB-TS. Here I just have NEB as the keyword. $\endgroup$
    – znc204
    Nov 30, 2023 at 14:20
  • $\begingroup$ @znc204 see my revised answer; your moread might not be possible in the way you think. Also, was it the same error, or a different error? $\endgroup$ Dec 1, 2023 at 2:36
  • $\begingroup$ After a bit of reading, it worked! Thanks for pointing me in the right direction. However, I'm confused about how to post-process this data. Until now, I've been using Avogadro, and I don't have the funding to use anything other than open-source programs. Also, there are a bunch of .tmp files. So, despite running to completion without error, are there any problems with the data it gives me? $\endgroup$
    – znc204
    Dec 4, 2023 at 14:32
  • $\begingroup$ @znc204 I’ve never done an NEB analysis, but if it works the way I think it does, you can use something like VMD to visualise the trajectory? I don’t think it’s open-source, but it’s free. I don’t know what data you got or what you’re interested in, though, so I can’t help there, unfortunately. $\endgroup$ Dec 4, 2023 at 17:10

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