DUGi

A new all-round density functional based on spin states and SN2 barriers

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@2072@@372776

We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sol̀, 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 π- π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π -π stacking, spin-state splittings, accuracy of geometries, reaction barriers)

We thank the HPC-Europa program of the European Union, the Netherlands Organization for Scientific Research NWO, the DURSI Project Nos. 2009SGR528 and 2009SGR637, and the Spanish MEC Project Nos.CTQ2008-03077/BQU and CTQ2008-06532/BQU for financial support

American Institute of Physics