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Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals

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Abstract

Recent studies of the perturbation-dependent basis sets have indicated the possibility of a significant reduction of the size of the usual CGTO sets without considerable loss of accuracy in calculations of molecular electric properties. The resulting (ZPolX) basis sets have been developed for several atoms of the first and second row of the Periodic Table. The same method of the ZPolX basis set generation is extended for the first-row transition metals and the corresponding contracted ZPolX basis sets of the size [6s5p3d1f] are determined for both nonrelativistic and scalar relativistic calculations. The performance of the ZPolX basis sets is verified in calculations on the first-row transition metal oxides at the level of the ROHF, ROHF/CASPT2, and ROHF/CCSD(T) approximations. Also the study of the dipole polarizability of TiCl4 confirms the excellent features of these very compact basis sets. The ZPolX basis sets for nonrelativistic and relativistic calculations of molecular electric properties are available on the web page http://www.chem.uni.torun.pl/zchk/basis-sets.html.

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Authors and Affiliations

  1. Department of Quantum Chemistry, Institute of Chemistry, Nicolaus Copernicus University, 7, Gagarin St., 87 100, Toruń, Poland

    Angelika Baranowska, Magdalena Siedlecka & Andrzej J. Sadlej

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  1. Angelika Baranowska
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  2. Magdalena Siedlecka
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  3. Andrzej J. Sadlej
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Correspondence to Andrzej J. Sadlej.

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Baranowska, A., Siedlecka, M. & Sadlej, A.J. Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals. Theor Chem Account 118, 959–972 (2007). https://doi.org/10.1007/s00214-007-0379-2

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