Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.

Octahedral Fe(2+) molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an exchange-correlation functional able to account accurately for the energetic of the various possible spin-states has not been identified yet. Here, we critically discuss the ...

Calculation of chemical reaction energies using the AM05 density functional

We present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the well-known G2 test suite (Curtiss et al., J Chem Phys 1991; Curtiss et al., J Chem Phys 1997; 106, 1063). Our results s...

Spin gaps and spin-flip energies in density-functional theory

K. Capelle,1,2 G. Vignale,3 and C. A. Ullrich3 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André 09210-170, SP, Brazil 2Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos 13560-970, SP, Brazil 3Department of Physics and Astronomy, University of Missouri–Columbia, Columbia, Missouri 65211, USA Received 9 November 2009; revised manuscri...

Energies of Organic Molecules and Atoms in Density Functional Theory

In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory