Functional asymptotically corrected

Allen, M. J., Tozer, D. J., 2000, Kohn-Sham Calculations Using Hybrid Exchange-Correlation Functionals with Asymptotically Corrected Potentials , J. Chem. Phys., 113, 5185. 

Glossman, M. D., L. C. Baibas, A. Rubio, and I. A. Alonso. 1994. Nonlocal Exchange and Kinetic Energy Density Functionals with Correct Asymptotic Behavior for Electronic Systems. Int. I. Q. Chem. 49, 171. 

Glossman, M. D., Baibas, L. C., Rubio, A. and Alonso, J. A. Nonlocal exchange and kinetic energy density functionals with correct asymptotic behavior for electronic systems, Int.J. Quantum ( hem., 49 (1994), 171-184... 

All of the calculations described here use local functionals that do not include exact exchange. The best choice of functional for calculating MCD spectra is still an open question. In our experience, the MCD parameters produced with different local functionals do not vary much (83). The exception to this rule is functionals that are asymptotically correct. Asymptotically correct functionals tend to give excitation energies that differ from those produced by standard local functionals, particularly for Rydberg and charge-transfer transitions. The MCD parameters produced by asymptotically correct functionals tend to follow a similar pattern when compared with results of other local functionals. A few studies have considered hybrid functionals (42,43). This work found that hybrid functionals were superior in some applications. More work in this area is needed. 

II.C.3) are labeled Im[V]-Approx, while parameters obtained from a SOS expansion based on Im[V]-Approx are denoted by Im[V]-SOS. The asymptotically correct SAOP functional (106,107) is used in all cases. 

Gritsenko, O. and Baerends E.Jan., Asymptotic correction of the exchange - correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations. J.Chem.Phys. (2004) 121 655-660. 

Further, there are asymptotically corrected XC kernels available, and other variants (for instance kernels based on current-density functionals, or for range-separated hybrid functionals) with varying degrees of improvements over adiabatic LDA, GGA, or commonly used hybrid DFT XC kernels [45]. The approximations in the XC response kernel, in the XC potential used to determine the unperturbed MOs, and the size of the one-particle basis set, are the main factors that determine the quality of the solutions obtained from (13), and thus the accuracy of the calculated molecular response properties. Beyond these factors, the quality of the... 

Misquitta, A.J. and Szalewicz, K. (2002). Intermolecular forces from asymptotically corrected density functional description of monomers. Chem, Phys. Lett., 357, 301-6. 

Those findings can be related to the measurements of the distribution functions presented in Sec. V, since the osmotic coefficient is a measure of the free counterions contributing to the osmotic pressure. The investigation of the distribution functions showed that the amount of condensed ions is always larger than the prediction from the PB theory. This entails a smaller osmotic coefficient. In addition, the stronger deviation at higher density, as well as the asymptotic correctness in the dilute limit, is in accord with the corresponding behavior of p. 

Asymptotic corrections for exchange functionals have attracted attentions especially in time-dependent DFT (TDDFT) studies. In far regions from atomic nuclei, it is proved that exchange potential for c-spin electrons, = E /bp has the asymptotic relation [77]... 

Table 20.7 summarizes mean absolute errors in calculated excitation energies of five typical molecules by TDDFT. The table also displays calculated results of asymptotically corrected AC [79] and LB [78] (AC-BOP and LBOP) and hybrid B3LYP [72] functionals, which are mentioned in the former section. The ab initio SAC-Cl [103] results are also shown to confirm the accuracies. The 6-311G- -- -(2d,2p) basis set was used in TDDFT calculations [104,105]. As the table indicates, the LC scheme clearly improves Rydberg excitation energies that are underestimated for pure BOP functional, at the same (or better) level as the AC scheme does. It should be noted that LC and AC schemes also provide improvements on valence excitation energies for all molecules. LC and AC results are comparable to SAC-CI results. The LB scheme clearly modifies... 

Instead of performing the normal mode analysis we have used a more approximate method to take the qr- -coordinates into account. For the Cl - - CH4/CD4 reactions wc have in some work used a tanh-function in the breaking bond to interpolate between the saddle point and the product asymptote to get both the reaction thermicity and AfA" consistent with the ah initio calculations[18]. In addition, if the effective potential energy surface of the system is modeled by the semiempirical London-Eyring-Polanyi-Sato (LEPS) function, the correction is made directly in the Morse parameters for the two reactive bonds by adjusting the Sato parameters) , 19]. 

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