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Yutaka Imamura, Jun Suzuki and Hiromi Nakai Kinetic energy decomposition scheme based on information theory Journal of Computational Chemistry 34

Version of Record online: 16 OCT 2013 | DOI: 10.1002/jcc.23457

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A novel kinetic energy decomposition analysis based on information theory is proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules. It can also estimate atomic energies using a correction with viral ratios.

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