.. _molden:

******
MOLDEN
******

===========
Description
===========
A molden file format can be generated as an output for orbitals, geometries, and vibrational frequencies. If a geometry optimization is performed, a molden file is generated that contains the geometry at each step in the optimization by default.

A molden file can also be read to restart calculations. See the molecule section for more information.

========
Keywords
========

.. topic:: ``file``

   | **Description:** Name of the file to be generated
   | **Datatype:** string

.. topic:: ``orbitals``

   | **Description:** Molecular orbitals are written to the molden file.
   | **Datatype:** bool
   | **Default:** false

.. topic:: ``vibration``

   | **Description:** The vibrational frequencies, infrared intensities, and the cartesian eigenvectors of the normal modes are written to the molden file.
   | **Datatype:** bool
   | **Default:** false

=======
Example
=======

Sample input
------------

Write molecular orbitals:

.. code-block:: javascript

   { "bagel" : [

   .... energy calculation....

   {
     "title" : "print",
     "file" : "orbitals.molden",
     "orbitals" : true
   }

   ]}

Write results from a vibrational frequency calculation:

.. code-block:: javascript

   { "bagel" : [

   .... energy and Hessian calculation ....

   {
     "title" : "print",
     "file" : "freq.molden",
     "vibration" : true
   }

   ]}

==========
References
==========

+----------------------------------------------------+-----------------------------------------------------------------------------------------------------------+
|          Description of Reference                  |                          Reference                                                                        |
+====================================================+===========================================================================================================+
| Molden and the model file format                   |   www.cmbi.ru.ml/molden                                                                                   |
+----------------------------------------------------+-----------------------------------------------------------------------------------------------------------+

