Peacemaker: Difference between revisions
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Carl McBride (talk | contribs) (Created page with "'''Peacemaker''' <ref>[http://dx.doi.org/10.1016/j.cpc.2011.03.011 B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. K...") |
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'''Peacemaker''' <ref>[http://dx.doi.org/10.1016/j.cpc.2011.03.011 B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen and M. Bruessel "What can clusters tell us about the bulk? PEACEMAKER: Extended quantum cluster equilibrium calculations", Computer Physics Communications | '''Peacemaker''' <ref>[http://dx.doi.org/10.1016/j.cpc.2011.03.011 B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen and M. Bruessel "What can clusters tell us about the bulk? PEACEMAKER: Extended quantum cluster equilibrium calculations", Computer Physics Communications '''182''' pp. 1428-1446 (2011)]</ref> is a quantum chemical post-processing code primarily written in order to carry out Q(uantum)-C(luster)-E(quilibrium) calculations. These calculations accept a user-specified cluster set and corresponding [[Atomic and molecular clusters |cluster]] properties obtained from quantum chemical calculations (interaction energies, principal moments of inertia, (harmonic) frequencies) in order to set up a self-consistent approximation to the canonical [[partition function]] for the interacting cluster phase, which itself should be understood as an approximation to the real condensed phase of the corresponding substance the clusters are constructed from. | ||
==References== | ==References== | ||
<references/> | <references/> | ||
Latest revision as of 11:20, 16 May 2011
Peacemaker [1] is a quantum chemical post-processing code primarily written in order to carry out Q(uantum)-C(luster)-E(quilibrium) calculations. These calculations accept a user-specified cluster set and corresponding cluster properties obtained from quantum chemical calculations (interaction energies, principal moments of inertia, (harmonic) frequencies) in order to set up a self-consistent approximation to the canonical partition function for the interacting cluster phase, which itself should be understood as an approximation to the real condensed phase of the corresponding substance the clusters are constructed from.