Tao-Perdew-Staroverov-Scuseria

Here, we choose the following DFT XC functionals SVWN5, BLYP, Perdew-Burke-Ernzerhof (PBE) [9], Tao-Perdew-Staroverov-Scuseria (TPSS) [10] XC functionals. 

Tao-Perdew-Staroverov-Scuseria) exchange-correlation functional, on the other hand, is a non-empirical version that represents a further development of the PKZB (Perdew-Kurth-Zupan-Blaha) functional, and can be considered as the next improvement over the PBE functional. ... 

Therefore, the effect of the density Laplacian is included implicitly in the kinetic energy density. It is natural that the next step in density gradient correction is the kinetic energy density correction on Jacob s ladder (see Sect. 5.1). Major meta-GGA functionals include the van Voorhis-Scuseria 1998 (VS98) meta-GGA exchange-correlation (van Voorhis and Scuseria 1998), the Perdew-Kurt-Zupan-Blaha (PKZB) meta-GGA exchange-correlation (Perdew et al. 1999), and the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA exchange-correlation (Tao et al. 2003) functionals. 

Meta-GGA functionals incorporate the Laplacian of the electron density and generally depend on the electron kinetic energy density. These features allow a systematic improvement of results for many quantum chemical calculations. We have used the exchange functional BR89 (Becke-Roussel 1989 represented in analytic form) [87,90] and the correlation functional B94 (Becke 1994) [90, 91]. Minnesota functionals tested are M05 [92], M05-2X [93], M06-L [94], M06-HF [95], M06 [96], M06-2X [96], and Ml 1 [97]. Another global hybrid studied is BMK [98]. A hybrid extension of the nonempirical exchange-correlation TPSS (Tao, Perdew, Staroverov, and Scuseria) [99] and functional TPSSh [100] is also examined. 

A geometry optimization of Tc2(02CCH3)2Cl4 was performed using the Tao, Perdew, Staroverov, and Scuseria hybrid functional (TPSSh) at the triple-zeta valence plus polarization (TZVPP) basis set [53]. The results show that the calculated Tc-Tc, Tc-Cl, and Tc-O bond distances are in good agreement with the experimental values (Table 7.5). The largest deviation is found for the Tc-Tc distance. 

Perdew, J. R Ruzsinszky, A. Tao, J. Staroverov, V. N. Scuseria, G. E. Csonka, G. I. Prescription for the design and selection of density functional approximations more constraint satisfaction with fewer fits, 7. Chem. Phys. 2005,123, 062201. 

J. P. Perdew, A. Ruzsinszky, J. M. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, Prescription for the Design and Selection of Density Functional Approximations More Constraint Satisfaction with Fewer Fits, J. Chem. Phys. 123 (2005), 062201. 

Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder Nonempirical meta-generalized gradient approximation designed for molecules and solids, Phys Rev Lett, 91 146401... 

Staroverov VN, Scuseria GE, Tao JM, Perdew JP (2003) Comparative assessment of a new nonempirical density functional Molecules and hydrogen-bonded complexes, J Chem Phys, 119 12129-12137... 

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