Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 9, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3213193
Keywords
density functional theory; hydrogen bonds; perturbation theory
Funding
- European Union
- Netherlands Organization for Scientific Research (NWO)
- DURSI [2009SGR528, 2009SGR637]
- Spanish MEC [CTQ2008-03077/BQU, CTQ2008-06532/BQU]
- ICREA Funding Source: Custom
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We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and S(N)2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Solagrave, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for pi-pi stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, pi-pi stacking, spin-state splittings, accuracy of geometries, reaction barriers).
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