Browsing by Author "Rossikhin, V."

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    Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets
    (John Wiley and Sons Inc., 2014) Rossikhin, V.; Voronkov, Eugene O.; Okovytyy, Sergiy I.; Sergeieva, T.; Kapusta, K.; Leszczynski, Jerzy; Voronkov, Yevgeniy O.
    EN: An efficient procedure for construction of physically rationalized Slater-type basis sets for calculations of dynamic hyperpolarizability is proposed. Their performance is evaluated for the DFT level calculations for model molecules, carried out with a series of functionals. Advantages of new basis sets over standard d-aug-cc-pVTZ and recently developed LPOL-(FL,FS) Gaussian-type basis sets are discussed. © 2014 Wiley Periodicals, Inc.