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https://github.com/LCPQ/quantum_package
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43 lines
1010 B
ReStructuredText
43 lines
1010 B
ReStructuredText
.. _qp_convert_output_to_ezfio:
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qp_convert_output_to_ezfio
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==========================
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.. program:: qp_convert_output_to_ezfio
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This Python script uses the `resultsFile`_ Python library to gather the
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geometry, |AOs| and |MOs| from output files of |GAMESS| or Gaussian, and puts
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this data in an |EZFIO| database. Some constraints are necessary in the output
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file : the run needs to be a single point |HF|, |DFT| or |CAS| |SCF|.
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Usage
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-----
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.. code:: bash
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qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE
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.. option:: -o, --output=EZFIO_DIR
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Renames the |EZFIO| directory. If this option is not present, the default
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name fill be :file:`FILE.ezfio`
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.. note::
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All the parameters of the wave functgion need to be presente in the output
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file : complete description of the |AO| basis set, full set of molecular
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orbitals, etc.
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The following keywords are necessary for GAU$$IAN ::
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GFPRINT pop=Full
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Example
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-------
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.. code:: bash
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qp_convert_output_to_ezfio h2o.out -o h2o
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