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    #1 Multiwfn and wavefunction analysis Automation of Multiwfn Scripts 2024-12-14 05:27:20

    jroy280
    Replies: 1

    Hi,

    I was trying to extract the MO contribution with the use of the following script in WSL terminal:

    ----------------------------------
    #!/bin/bash

    cat << EOF >> contri.txt
    18
    15
    y
    0
    EOF

    for inf in *.out ;do

    .././Multiwfn.exe ${inf} < contri.txt
    #rm ./contri.txt -f

    done
    ------------------------------------

    ./filename.sh

    I am getting this error message:

    19 Orbital localization analysis     20 Visual study of weak interaction
    21 Energy decomposition analysis
    100 Other functions (Part 1)         200 Other functions (Part 2)
    300 Other functions (Part 3)
    forrtl: An attempt was made to move the file pointer before the beginning of the file.
    forrtl: severe (39): error during read, unit -4, file CONIN$
    Image              PC                Routine            Line        Source
    Multiwfn           00007FF635573ADF  Unknown               Unknown  Unknown
    Multiwfn           00007FF635525A20  Unknown               Unknown  Unknown
    Multiwfn           00007FF63511DC7D  Unknown               Unknown  Unknown
    Multiwfn           00007FF635EEA04E  Unknown               Unknown  Unknown
    Multiwfn           00007FF6361B71D4  Unknown               Unknown  Unknown
    KERNEL32.DLL       00007FF9AEA37374  Unknown               Unknown  Unknown
    ntdll.dll          00007FF9B087CC91  Unknown               Unknown  Unknown
    forrtl: severe (28): CLOSE error, unit -4, file "Unknown"


    Would you please direct me where I did the mistake?

    Thanks,
    Jroy

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