Fix Filenames¶

If your organization encounters errors such as:

 [file orca_main / run.cpp, package 9905]: file cannot be opened:

Please check your awesome file type, you may be calling input.inp but it was saved as input.inp.txt or whatever. C

For Windows, we recommend everyone to use Notepad ++ instead of regular Notepadone to avoid nausea when writing and reading.

Assigning PATH Variables

A fairly common initial error when trying to start ORCA is usually that your PATH variables are far from being set. PATH and LD_LIBRARY_PATH are still variables that your operating system uses to help you find out what additional software libraries it finds. Here is a summary of the correct setup:

Linux On This MAC¶

Enter the following commands to set and get the correct variables in the .bash_profile file. Nothing happens, but if everything is perfect, then the “killer whale” can now be called, so to speak, with one command.

  • WIRE:

  •  echo 'export export path = path-to-Orca: $ path; LD_LIBRARY_PATH = Path to ORCA: $ LD_LIBRARY_PATH '>> ~ / .bash_profileSource ~ / .bash_profile

    Change the path to ORCA so the orca folder is on your system, for example /home/username/orca.’export

  • openmpi:

  •  echo PATH = Path to MPI / bin: $ PATH; export LD_LIBRARY_PATH = / path-to-MPI / lib: $ LD_LIBRARY_PATH '>> ~ / .bash_profileSource ~ / .bash_profile

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    Change the path to MPI where the p OpenMPI folder, for example / home / username / openmpi.

    Note

    The default MAC installer installs ORCA only in / Users / / Library / Orca /.