Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 124, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2189229
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The interaction energy and minimum energy structure for different geometries of the benzene dimer have been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations provides a promising first step to elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces and van der Waals crystals. (c) 2006 American Institute of Physics.
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