Choosing a density functional for static molecular polarizabilities

Abstract

Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur, chlorine, and bromine atoms. They range in size from triatomics to 14 atoms. The Hartree-Fock and 2nd-order Møller-Plesset methods and 34 density functionals, including local functionals, global hybrid functionals, and range-separated functionals of the long-range-corrected and screened-exchange varieties, are tested against this data set. On the basis of the test results, detailed recommendations are made for selecting density functionals for polarizability computations on relatively small organic molecules.

References in corpus (2)

• CODATA Recommended Values of the Fundamental Physical Constants: 2010
• Development of Novel Density Functionals for Thermochemical Kinetics

Cited by in corpus (6)

• Matter-wave interference of a native polypeptide
• Probabilistic performance estimators for computational chemistry methods: Systematic Improvement Probability and Ranking Probability Matrix. I. Theory
• Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
• Using the Gini coefficient to characterize the shape of computational chemistry error distributions
• Probabilistic performance estimators for computational chemistry methods: Systematic Improvement Probability and Ranking Probability Matrix. II. Applications
• Dipole oscillator strength distributions, sum rules, mean excitation energies, and isotropic van der Waals coefficients for benzene, pyridazine, pyrimidine, pyrazine, s-triazine, toluene, hexafluorobenzene, and nitrobenzene