What you need to provide in order to use Peacemaker
***********
- A set of clusters, which are representative for the system you want to investigate
- The vibrational frequencies of the clusters
- The volumes for the monomers
- The molar amounts of the components in your system
- The adiabatic interaction energy of the clusters 
For units and formatting, see the section, :ref:`ClustersetFile`.

What you get from Peacemaker
***********
- The Gibbs free energy of the system
- The Helmholtz free energy of the system
- The internal energy of the system
- The enthalpy of the system
- The entropy of the system
- The heat capacity at constant volume 
- The heat capacity at constant pressure
- The volume of the system
- The population each cluster motif
- The concentration of each cluster motif
- A set of contributions for each degree of freedom to the thermodynamic quantities
- A set of contributions for each cluster to the thermodynamic quantities

.. figure:: figures/pm.png
    :width: 800
    :align: center

    Peacemaker

Where to find example clustersets for QCE calculations using Peacemaker
***********
You can find example clustersets for QCE calculations using Peacemaker in the `Repository <https://github.com/kirchners-manta/clustersets>`_ of the Kirchner group.

Where to find our Publications
***********
On our `webpage <https://www.chemie.uni-bonn.de/kirchner/de/publications>`_ you can find all publications 
of the Kirchner group.
The publications related to Peacemaker are listed below:

Please always cite the following publication when using Peacemaker:

* Michael von Domaros, Eva Perlt, Johannes Ingenmey, Gwydyon Marchelli, Barbara Kirchner:  
  *"Peacemaker 2: Making clusters talk about binary mixtures and neat liquids"*.  
  *SoftwareX* (2018).

* Barbara Kirchner, Christian Spickermann, Sebastian B. C. Lehmann, Eva Perlt,  
  Johanna Langner, Michael von Domaros, Patricia Reuther, Frank Uhlig, Miriam Kohagen,  
  Marc Brüssel:  
  *"What can clusters tell us about the bulk? PEACEMAKER: Extended quantum cluster equilibrium calculations"*.  
  *Comput. Phys. Commun.* 182 (2011), 1428.

* Barbara Kirchner:  
  *"Cooperative versus dispersion effects: What is more important in an associated liquid such as water?"*  
  *J. Chem. Phys.* 123 (2005), 204116.

For multicomponent mixtures, please cite:

* Tom Frömbgen, Katrin Drysch, Paul Zaby, Jürgen Dölz, Johannes Ingenmey, Barbara Kirchner:  
  *"Quantum Cluster Equilibrium Theory for Multicomponent Liquids"*.  
  *J. Chem. Theory Comput.* 20 (2024), 1838-1846.

For binary mixtures, please cite:

* Marc Brüssel, Eva Perlt, Sebastian B. C. Lehmann, Michael von Domaros, Barbara Kirchner:  
  *"Binary systems from quantum cluster equilibrium theory"*.  
  *J. Chem. Phys.* 135 (2011), 194113.

For anharmonicities, please cite:

* Michael von Domaros, Eva Perlt:  
  *"Anharmonic effects in the quantum cluster equilibrium method"*.  
  *J. Chem. Phys.* 146 (2017), 154502.

For acid constants, please cite:

* Eva Perlt, Michael von Domaros, Barbara Kirchner, Ralf Ludwig, Frank Weinhold:  
  *"Predicting the ionic product of water"*.  
  *Sci. Rep.* 7 (2017), 10244.