DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction

Sebastian Kozuch; David Gruzman; Jan M.L. Martin

doi:10.1021/jp1070852

DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction

Sebastian Kozuch, David Gruzman, Jan M.L. Martin

Research output: Contribution to journal › Article › peer-review

264 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	20801-20808
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	114
Issue number	48
DOIs	https://doi.org/10.1021/jp1070852
State	Published - 9 Dec 2010
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy (all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction",

abstract = "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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T2 - A general purpose double hybrid density functional including spin component scaling and dispersion correction

AU - Kozuch, Sebastian

AU - Gruzman, David

AU - Martin, Jan M.L.

PY - 2010/12/9

Y1 - 2010/12/9

N2 - 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.

AB - 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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SN - 1932-7447

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DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction

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