Benchmarking of HF and DFT methods on five chromophores shows perfect preservation of pairwise hyperpolarizability rankings across all 30 functional-basis combinations, enabling their use as evolutionary fitness functions despite moderate absolute errors.
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Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
Benchmarking of HF and DFT methods on five chromophores shows perfect preservation of pairwise hyperpolarizability rankings across all 30 functional-basis combinations, enabling their use as evolutionary fitness functions despite moderate absolute errors.