Premium
Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater‐type basis sets
Author(s) -
Rossikhin Vladimir,
Voronkov Eugene,
Okovytyy Sergiy,
Sergeieva Tetiana,
Kapusta Karina,
Leszczynski Jerzy
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24617
Subject(s) - hyperpolarizability , basis (linear algebra) , basis set , gaussian , type (biology) , computational chemistry , statistical physics , series (stratigraphy) , chemistry , quantum mechanics , physics , mathematics , density functional theory , molecule , geometry , paleontology , polarizability , biology , ecology
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.