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Cover Image, Volume 114, Issue 11 International Journal of Quantum Chemistry 114

Version of Record online: 17 APR 2014 | DOI: 10.1002/qua.24683

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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)-3Gel basis sets, which, at the DFT level, display better performance than well-known Gaussian-type basis sets.

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