TZVPTriple Zeta Valence Plus Polarization
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Comparison of Dolg's f-electrons in-core pseudopotentials and the corresponding basis sets for lanthanoids together with Dunning basis sets on non-lanthanoid atoms revealed that these basis set combinations may be even more accurate than the Stuttgart-Dresden pseudopotentials, which replaced 28 core electrons (46 in the case of La) with the corresponding def-TZVP basis sets on lanthanoids and the TZVP basis on other atoms.
The calculation of natural atomic charges was performed with the natural bond orbital, NBO 3.1 program [51] on optimized geometries at B3LYP level of theory with the TZVP basis set.
Table 3: Bond lengths in Angstroms oftetramic acid (TA) and Cu, Zn-complexes [(Cu(TA-[H.sup.+]).sub.2][(EtOH).sub.2]), [(Zn(TA-[H.sup.+]).sub.2][(EtOH).sub.2]) calculated by B3LYP method using the TZVP basis set.