Browsing by Author "Sergeieva, T."
Now showing 1 - 1 of 1
Results Per Page
Sort Options
Item 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.