VWN functional

We find also other recently developed exchange functionals in combination with LYP and the 6-311++G(,3dp) basis marginally better than the B3LYP hybrid B1LYP 4.8 kcal/mol, LG1LYP 5.1 kcal/mol, mPWlLYP 4.4 kcal/mol. Note that these hybrid functionals do not contain correlation contributions from the VWN functional. 

It is not explicitly stated in Ref. [69] which functional was used however, it is noted that for the set of small molecules the LDA results compare well with theoretical data in the literature. It is thus reasonable to assume that the VWN functional was employed throughout... 

Fig. 7 One-bond metal-ligand reduced nudear spin-spin coupling constants (absolute values) for 5d metal complexes. Scalar relativistic ZORA DFT results (VWN functional) versus experimental values. A few data points for Pb are also included. Data taken from Refs. [45,123]. The line is not a fit but indicates where Ka c = Kexp. The different markers indicate the different metals. For not octahedrally or not tetrahedrally coordinated metal centers, the first coordination shell was completed with solvent molecules, as described in Ref. [124]...

Fig. 9 Nuclear spin-spin coupling constants J(195Pt-205Tl) for complexes I-V (see Fig. 8), from ZORA DFT computations. Data taken from Autschbach and Le Guennic [126]. Different computational models were applied Model A includes explicit water molecules. In Model B, a continuum model (conductor-like screening model, COSMO) is applied in addition to the explicit solvent molecules of model A. Model C differs from model B in that instead of the VWN functional the statistical averaging of orbital potentials (SAOP) XC potential was used, which allows more accurate computations of NMR parameters [32]. The NMR measurements were carried out in aqueous solution [99,130]...

Table 1 Linear (V and V, , in cm /A) and quadratic (Lj and in cm / ) vibronic coupling parameters, Jahn-TeUer stabilization energies [Ejr(D4h) and Ejr(D3d) in cm ] and vibronic coupling strengths = En-(D4i,)/hoOj, = Ejp(D3d)/ha)i ] of the T2g <8> Sg and T2g <8> t2g Jahn-TeUer problems in [Ee(CN)5] as deduced from DFT calculations on a charge-compensated model complex, using water as a solvent and a LDA(VWN) functional as well as a triple zeta basis set) ...

The one-electron Kohn-Sham equations were solved using the Vosko-Wilk-Nusair (VWN) functional [27] to obtain the local potential. Gradient correlations for the exchange (Becke fimctional) [28] and correlation (Perdew functional) [29] energy terms were included self-consistently. ADF represents molecular orbitals as linear combinations of Slater-type atomic orbitals. The double- basis set was employed and all calculations were spin unrestricted. Integration accuracies of 10 -10 and 10 were used during the single-point and vibrational frequency calculations, respectively. The cluster size chosen for Ag or any bimetallic was... 

The mercury atom is frequently chosen as a test system for relativistic methods because it has a simple closed-shell electronic structure (5d 6s ) and exhibits strong relativistic effects. In Table 3.1, we compare results obtained with two variants of the two-component second-order DKH approach [18,19] to results of a four-component DKS method [53]. All calculations presented were obtained with the LDA-VWN functional [130]. 

The DFT optimized singlet structures of Qgo, C240, C320, and C540 are depicted in O Fig. 16-4. These structures have been fully optimized at the all-electron level using DZVP basis sets in combination with the VWN functional. 

Optimized structure of Qso/ C240, C320 and C540 fullerenes. The calculations have been performed with the VWN functional in combination with DZVP basis sets... 

Basis set quality is very important in the computations for polarizabilities. Extends basis sets are es.sential for the accurate description of the small changes in energy and in charge density needed in the finite-field approach. Guan et al. showed that the S-VWN functional with a basis set that includes field-induced polarization (FIP) functions provides predictions for small molecules (a and p) which are in significantly better agreement with experiment, than without FIP functions, particularly for p. 

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