Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach.
by Song, Y.; Wang, F.
By providing a customized empirical correction to density functional theory (DFT), the recently developed DFT-supplemental potential (SP) approach can provide a post-Hartree-Fock quality potential energy surface at the cost of DFT. The performance of DFT-SP is validated by calculating binding energies of small methane-water clusters. The method is used to rank several CH4 center dot(H2O)(20) minima previously identified by Hartke. The more accurate DFT-SP approach identifies methane on edge-sharing pentagonal prisms as the lowest energy configuration. The methane-centered-dodecahedron cage is less stable than the lowest minimum studied in this work by 6.2 kcal/mol.
- Journal
- Theoretical Chemistry Accounts
- Volume
- 132
- Issue
- 3
- Year
- 2013
- URL
- https://dx.doi.org/10.1007/s00214-012-1324-6
- ISBN/ISSN
- 1432-2234; 1432-881X
- DOI
- 10.1007/s00214-012-1324-6