Partition-DFT on the water dimer.


As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO-O∼2.5 Å. For a range of RO-O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique monomer… (More)
DOI: 10.1063/1.4976306


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@article{Gmez2017PartitionDFTOT, title={Partition-DFT on the water dimer.}, author={Sara G{\'o}mez and Jonathan Nafziger and Albeiro Restrepo and Adam Wasserman}, journal={The Journal of chemical physics}, year={2017}, volume={146 7}, pages={074106} }