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Cover Image, Volume 114, Issue 11
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24683
Subject(s) - cover (algebra) , basis (linear algebra) , computer science , hyperpolarizability , citation , volume (thermodynamics) , key (lock) , theoretical computer science , information retrieval , algorithm , nonlinear system , nonlinear optical , mathematics , physics , quantum mechanics , library science , geometry , engineering , mechanical engineering , computer security
The development of new materials with exceptional nonlinear optical properties plays a key role for present‐day electronic technology. The improvement of quantum‐chemical approaches for the prediction of such properties as static and dynamic first and second hyperpolarizabilities has both practical and fundamental interest. On page 689 (DOI: 10.1002/qua.24617 ), Vladimir Rossikhin, Eugene Voronkov, Sergiy Okovytyy, Tetiana Sergeieva, Karina Kapusta, and Jerzy Leszczynski propose an efficient procedure for the construction of physically rationalized Slater‐type basis sets for calculations of dynamic hyperpolarizability. Augmentation of minimal STO‐3G basis sets by first‐ and second‐order correction functions yields cost‐effective STO ## (II)‐3G el basis sets, which, at the DFT level, display better performance than well‐known Gaussian‐type basis sets.