mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-04 21:23:56 +01:00
45 lines
1009 B
ReStructuredText
45 lines
1009 B
ReStructuredText
.. _qp_convert_output_to_ezfio:
|
|
|
|
qp_convert_output_to_ezfio
|
|
==========================
|
|
|
|
.. program:: qp_convert_output_to_ezfio
|
|
|
|
This Python script uses the `resultsFile`_ Python library to gather the
|
|
geometry, |AOs| and |MOs| from output files of |GAMESS| or Gaussian, and
|
|
puts this data in an |EZFIO| database. Some constraints are necessary
|
|
in the output file : the run needs to be a single point |HF|, |DFT| or
|
|
|CAS| |SCF|.
|
|
|
|
Usage
|
|
-----
|
|
|
|
.. code:: bash
|
|
|
|
qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE
|
|
|
|
.. option:: -o, --output=EZFIO_DIR
|
|
|
|
Renames the |EZFIO| directory. If this option is not present, the
|
|
default name fill be :file:`FILE.ezfio`
|
|
|
|
.. note::
|
|
|
|
All the parameters of the wave functgion need to be presente in the
|
|
output file : complete description of the |AO| basis set, full set of
|
|
molecular orbitals, etc.
|
|
|
|
The following keywords are necessary for GAU$$IAN ::
|
|
|
|
GFPRINT pop=Full
|
|
|
|
|
|
Example
|
|
-------
|
|
|
|
.. code:: bash
|
|
|
|
qp_convert_output_to_ezfio h2o.out -o h2o
|
|
|
|
|