期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 2, 期 17, 页码 2141-2144出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz200893t
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资金
- National Science Foundation [CHE09-56776, CHE10-51396]
- Department of Chemistry of the University of Minnesota
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0851234] Funding Source: National Science Foundation
The electrostatically embedded many-body (EE-MB) method has been very successful for calculating energies of molecular clusters. Here, we introduce screened charges in the EE-MB method and evaluate the accuracy of the resulting method for calculating the binding energy for five water hexamers. The screened EE-MB method shows dramatic improvement over the unscreened method. The mean unsigned deviation of the screened EE-MB binding energies relative to unfragmented calculations on the entire cluster is 0.60 kcal/mol at the pairwise additive (PA) level of approximation and 0.24 kcal/mol at the three-body (3B) level, as compared to mean unsigned deviations of 1.32 (PA) and 0.54 (3B) kcal/mol with unscreened charges. The mean unsigned percentage deviations with screened embedding are only 1.1% (PA) and 0.5% (3B). The high accuracy obtained with the very affordable and quadratically scaling PA method is very encouraging and opens the door to more accurate simulations on complex systems.
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