Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3160670
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Funding
- NSERC
- NWO
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A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T-c) is computed using the density-functional theory virial relation. Based on our calculations, it is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3160670]
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