We present a general purpose double-hybrid DFT parametrization based on the BLYP functional, spin-component scaled (SCS) MP2-like correlation and a dispersion correction, called DSD-BLYP. Six training sets were used, including main group and transition state thermochemistry, kinetics, and dispersion forces. This new parametrization is usually 10-15% more accurate than the already exceptional B2GP-PLYP double hybrid, at the same computational cost. Its principal benefit is greater robustness for systems with significant nondynamical correlation. If a scaling factor is included in the harmonic frequency calculations, B2GP- PLYP was found to give very accurate results for kinetics, thermochemistry, and frequencies.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Energy (all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films