Perdew-Burke-Ernzerhof basis sets

In the present work, we report DFT calculations of hydrocarbons adsorption on Au2o cluster [4]. All calculations were carried out with the nonempirical local PBE (Perdew—Burke—Ernzerhof) functional, which we have used earlier in the study of gold complexes [5]. Calculations were performed with a PRIRODA software [6]. The basis set with the SBK pseudopotential was used [7]. In this pseudopotential, the outer electronic shells are described by the following basis sets H [311/1], C [311/311/11] and Au [51111/51111/5111]. The types of stationary points on potential energy surfaces were determined from analysis of Hessians. The second derivatives were calculated analytically. 

The calculations reported in this work are performed by the all-electron density functional theory DMoP code. - Double numerical polarized (DNP) basis set that includes all occupied atomic orbitals plus a second set of valence orbitals plus polarized d-valence orbitals is used. Atom element-dependent cutoff radii with a medium size of 8.0 A are applied. Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential is used. DMoP PBE calculations have been demonstrated to give a very successful account of reaction enthalpies of molecules in the gas phase. A sufficient level of convergence for the COSMO solvent accessible surface (SAS) is reached using a 110-point scheme for all atoms except hydrogen, where the 50-point scheme is used. 

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