Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

(2012) Pavel Hobza   ACCOUNTS OF CHEMICAL RESEARCH

Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers

(2012) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies

(2011) Iain D. Mackie et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes

(2011) Jiří Černý et al.   Journal of Chemical Theory and Computation

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

(2011) Jan Řezáč et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

(2010) Y. Y. Sun et al.   PHYSICAL REVIEW B

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities

(2009) Konstantinos Gkionis et al.   JOURNAL OF MOLECULAR MODELING

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS