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Modelling an MgO surface
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*A case study by Joe Jackson-Masters and Rowan Hanson, Cardiff University.*
*Funding is gratefully acknowledged from CCP5.*

.. MGO SURFACE TUTORIAL REVISION HISTORY
.. Version 1 by Joe Jackson-Masters, summer 2017
.. Version 2 revised by Rowan Hanson, summer 2019
.. Version 3 revised by Tom Keal, spring 2020

.. toctree::
   :maxdepth: 2
   :caption: Contents:

   setup_cluster
   qm_mm_spoint
   geom_opt
   adsorb_add
   vib_freq
   ipot
   ffield

.. ## NEED TO MOVE THESE FILES TO A MORE APPROPRIATE LOCATION ##   
   addCharges
   addShells

The following tutorial focuses on an **ionic** MgO surface in a **QM/MM** environment. This tutorial will illustrate a method for performing energy calculations on a solid surface involving cutting and partitioning a cluster. Later, the tutorial will also demonstrate how an adsorbate can be included, in order to study surface reactivity.

It is recommended that crystal structures are obtained from `ICSD <http://icsd.psds.ac.uk/search/basic.xhtml>`_. The citation for the MgO crystal structure used in this tutorial is: American Mineralogist (1976) 61, (*) p266-p271.