Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures

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Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures

We investigate the performance of the vdW-DF functional of Dion et al. implemented in the SIESTA code. In particular, the S22 data set and several calixarene-based host–guest structures are examined to assess the performance of the functional. The binding energy error statistics for the S22 data set...

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Bibliographic Details
Main Authors:	Carter, Damien, Rohl, Andrew
Format:	Journal Article
Published:	American Chemical Society 2012
Online Access:	http://hdl.handle.net/20.500.11937/8090

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