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Dispersionless Nonhybrid Density Functional
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DOI：10.1021/acs.jctc.4c00941.png)
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摘要
En 中文
A dispersion-corrected density functional theory (DFT+D) method has been developed. It includes a nonhybrid dispersionless generalized gradient approximation (GGA) functional paired with a literature-parametrized dispersion function. The functional's 9 adjustable parameters were optimized using a training set of 589 benchmark interaction energies. The resulting method performs better than other GGA-based DFT+D methods, giving a mean unsigned error of 0.33 kcal/mol. It even performs better than some more expensive meta-GGA or hybrid dispersion-corrected functionals. An important advantage of using the new functional is that its dispersion energy given by the D component is very close to the true dispersion energy at all intermolecular separations, whereas in other similarly accurate DFT+D approaches, such a dispersion contribution in the van der Waals minimum region is only a small fraction of the true value.
Keyword:
GENERALIZED GRADIENT APPROXIMATION
CRYSTAL-STRUCTURE PREDICTION
MAIN-GROUP THERMOCHEMISTRY
BASIS-SET CONVERGENCE
NONCOVALENT INTERACTIONS
HARTREE-FOCK
CORRELATED CALCULATIONS
INTERACTION ENERGIES
PERTURBATION-THEORY
QUANTUM-CHEMISTRY
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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