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• W2015443127 abstract "The performance of the restricted-open-shell form of the double-hybrid density functional theory (DHDFT) B2-PLYP procedure has been compared with that of its unrestricted counterpart using the G3/05 test set. Additionally, the influence of basis set on the parametrization and performance of ROB2-PLYP, and the further improvement of ROB2-PLYP through augmentation with a long-range dispersion function, have been investigated. We find that, after optimization of the two empirical DHDFT parameters, the ROB2-PLYP method (HF exchange = 59% and MP2 correlation = 28%) performs slightly better than the corresponding UB2-PLYP method (HF exchange = 62% and MP2 correlation = 35%), with mean absolute deviations (MADs) from the experimental energies in the G3/05 test set of 9.1 and 9.9 kJ mol(-1), respectively, when the cc-pVQZ basis set is employed. Separate optimizations of the parameters for the RO and U procedures are crucial for a fair comparison. For example, for the G2/97 test set, ROB2-PLYP(53,27) and ROB2-PLYP(62,35) show MADs of 12.2 and 13.5 kJ mol(-1), respectively, compared with the 6.6 kJ mol(-1) for (the optimized) ROB2-PLYP(59,28). The performance of ROB2-PLYP deteriorates significantly as the basis-set size is decreased, reflecting the enhanced basis-set dependence of the MP2 contribution compared with standard DFT. We find that this deficiency can be partly overcome through reparametrization. However, when the basis set drops below triple-zeta, the improvements made on reoptimizing the ROB2-PLYP parameters are not sufficient to warrant their general use. We find that the dispersion- and BSSE-corrected ROB2-PLYP(59,28)-D HCP procedure performs significantly better than ROB2-PLYP(59,28) for the S22 test set of interaction energies in which dispersion interactions are particularly important, with the MAD falling from 6.1 to 1.6 kJ mol(-1). However, when the same D correction is applied to the G3/05 test set, the performance of ROB2-PLYP(59,28)-D deteriorates slightly compared with ROB2-PLYP(59,28), with the MAD increasing from 9.1 to 9.5 kJ mol(-1)." @default.
• W2015443127 created "2016-06-24" @default.
• W2015443127 creator A5036210335 @default.
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• W2015443127 date "2009-07-31" @default.
• W2015443127 modified "2023-10-05" @default.
• W2015443127 title "Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory" @default.
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• W2015443127 doi "https://doi.org/10.1021/jp9042864" @default.
• W2015443127 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19645437" @default.
• W2015443127 hasPublicationYear "2009" @default.
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