Double numerical plus polarization basis

Beside the above mentioned semi-empirical methods, the local density functional theory [49] gives an alternative possibility for calculating MEP maps [50]. The MEP maps for benzene, ethylene, formamide, cytosine and 2,3,7,8-tetrachlorodibenzo-p-dioxin computed with DNP (double numerical plus polarization) basis set were able to reproduce the main characteristics of the ab initio MEP maps [50], This method seems to be very suitable especially for large molecules. 

This section demonstrates the generality of the rules for degenerate excitations numerically. The data are partially taken from the literature. Some data are newly obtained by the SAC-CI calculations [1, 2] with Huzinaga-Dunning double-zeta plus polarization (DZP) basis sets [6, 7] and/or by the time-dependent density... 

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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