Communication: DFT treatment of strong correlation in 3d transition-metal diatomics

Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules

(2016) Katharina Doblhoff-Dier et al.   Journal of Chemical Theory and Computation

Thermochemistry and Geometries for Transition-Metal Chemistry from the Random Phase Approximation

(2016) Craig Waitt et al.   Journal of Chemical Theory and Computation

Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry

(2016) J. E. Bates et al.   Journal of Chemical Theory and Computation

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

(2015) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Extreme density-driven delocalization error for a model solvated-electron system

(2013) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Calibration of a strong-correlation density functional on transition-metal atoms

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Density functionals for static, dynamical, and strong correlation

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation

(2012) Emil Proynov et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

(2012) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

(2010) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

(2009) Erin R. Johnson et al.   CANADIAN JOURNAL OF CHEMISTRY

Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts†

(2009) Carlos A. Jiménez-Hoyos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE