Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 48, Pages 20801-20808Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp1070852
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Funding
- Weizmann Institute AERI (Alternative Energy Research Initiative)
- Lise Meitner-Minerva Center for Computational Quantum Chemistry
- Helen and Martin Kimmel Center for Molecular Design
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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.
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