3
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I am repeatedly getting the error message: [file orca_main/maininp1.cpp, line 17547]: ERROR: expect a '$', '!', '%', '*' or '[' in the input when I run my Orca script.

My inp file looks like:

!RHF STEOM-DLPNO-CCSD def2-TZVP def2/J RIJCOSX TIGHTPNO TightSCF

%pal
nprocs 4
end

%maxcore 6000

%mdci
nroots 5
dotriplet true
Othresh 5.0e-3
Vthresh 5.0e-3
TCutPNOSingles 6.6e-10
end

* xyzfile 0 1 dabna1_freq_inp_gs.xyz
end

and my PBS file looks like:

#!/bin/bash
#PBS -N Dabna1DSC
#PBS -l walltime=47:58:00
#PBS -l select=1:ncpus=32:mem=256GB

module load orca/5.0.3

cd "${PBS_O_WORKDIR}"

/apps/orca/5.0.3/bin/orca dabna1dsc.sh>dabna1_final.out

The xyz file I am using is just one calculated from a previous geometry optimization. Does anyone have any idea of the issue? I am getting the same issue with a few more scripts I am running, which are scripts that I have run previously and have worked fine.

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  • 2
    $\begingroup$ Your PBS script has an error in the last line, you are submitting the .sh file as the input for ORCA, but ORCA needs the .inp file $\endgroup$
    – S R Maiti
    Jul 29, 2023 at 3:21

1 Answer 1

4
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There were few errors in your input file, and I have modified your input file according to the ORCA Input Library

!RHF STEOM-DLPNO-CCSD def2-TZVP def2/J RIJCOSX TIGHTPNO TightSCF

%pal
    nprocs 4
end

%maxcore 6000

%mdci
nroots 5
dotriplet true
Othresh 5.0e-3
Vthresh 5.0e-3
TCutPNOSingles 6.6e-10
end

* xyzfile 0 1 dabna1_freq_inp_gs.xyz

I could not test this input file since I do not have access to the corresponding .xyz file.

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