To access the full text documents, please follow this link: http://hdl.handle.net/10256/3311

A new all-round density functional based on spin states and SN2 barriers
Swart, Marcel; Solà i Puig, Miquel; Bickelhaupt, Friedrich Matthias
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)
Cited By (since 1996): 7
2011-03-29
Enllaços d'hidrogen
Funcional de densitat, Teoria del
Pertorbació (Matemàtica)
Spin (Física nuclear)
Density functionals
Hydrogen bonding
Nuclear spin
Perturbation (Mathematics)
Tots els drets reservats
Article
American Institute of Physics
         

Show full item record

Related documents

 

Coordination

 

Supporters