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...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/8090 |