Density Functional Theory Calculations of Molecular Hyperpolarizabilities

摘要: Recent density functional theory calculations of molecular hyperpolarizabilities are reviewed in order to try assess the accuracy and reliability DFT specified field by comparison with experiment ab initio HF post-HF methods. In a table [1] (p. 157) containing results from paper defining compound electronic structure method Gaussian 2 [2], Foresman presents relative accuracies various 'model chemistries' for calculating thermochemical quantities. The Mean Absolute Deviation (MAD) experiment, its Standard Deviation, largest positive negative errors computed values, statistical means that allow models be arranged increasing MAD, thus decreasing overall accuracy. These same quantities, on percent basis size consistency dimensionlessness, used this communication quantifying combinations functionals/basis sets/quantum chemical techniques/applied strengths, mean dipole polarizabilities , first-order β∥ second-order γ∥. model chemistries surveyed three tables (including authors/references chronological order, compounds studied, program codes employed), can serve as guidelines selecting optimal computational methodologies.