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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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Density Functional Theory for Electrocatalysis
Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2022) · ENERGY & ENVIRONMENTAL MATERIALS · doi:10.1002/eem2.12204 · Cited by 420
Double‐hybrid density functionals
Goerigk, L., & Grimme, S. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1193 · Cited by 396
Goerigk, L., Kruse, H., & Grimme, S. (2011) · ChemPhysChem · doi:10.1002/cphc.201100826 · Cited by 323
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- Kozuch, S., Gruzman, D., & Martin, J. M. L.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-10-14
- Volume
- 114
- Issue
- 48
- Pages
- 20801-20808
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2007045536
- Cited by
- 398
- References
- 60
- FWCI
- 9.13
- Type
- journal article
- Language
- en
- Open access
- closed
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