O. Sode and J. N. Cherry 'Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO2)13' Journal of Computational Chemistry (2017) supporting information

tranining set used for the MP2 1-body potential [mbCO2-MP2]; the electronic energy is listed in the comment line of the XYZ frames in kcal/mol:

monomers-mp2.xyz

tranining set used for the MP2 2-body potential [mbCO2-MP2]; the 2-body interaction energy is the SECOND entry in the comment line of the XYZ frames in kcal/mol:

dimers-mp2.xyz

tranining set used for the CCSD(T)-F12b 1-body potential [mbCO2-CCSD(T)]; the electronic energy is listed in the comment line of the XYZ frames in kcal/mol:

monomers-ccsdt.xyz

tranining set used for the CCSD(T)-F12b 2-body potential [mbCO2-CCSD(T)]; the bsse-corrected 2-body interaction energy is the FIRST entry in the comment line of the XYZ frames in kcal/mol:

dimers-ccsdt.xyz

reference implementation of the potentials

mbCO2-18-Jul-2017.tar.bz2