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 journalArticlepeer-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 languageEnglish
Pages (from-to)20801-20808
Number of pages8
JournalJournal of Physical Chemistry C
Volume114
Issue number48
DOIs
StatePublished - 9 Dec 2010
Externally publishedYes

ASJC Scopus subject areas

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

Fingerprint

Dive into the research topics of 'DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction'. Together they form a unique fingerprint.

Cite this