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Vladimir Rossikhin, Eugene Voronkov, Sergiy Okovytyy, Tetiana Sergeieva, Karina Kapusta and Jerzy Leszczynski Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets International Journal of Quantum Chemistry 114

Article first published online: 6 FEB 2014 | DOI: 10.1002/qua.24617

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For large molecules, the cost of calculations of the dynamic hyperpolarizability plays a critical role in the selection of the most appropriate theoretical approach for the task. A novel procedure for the expansion of the Slater-type basis set for these calculations yields cost-effective physically corrected basis sets, which at the DFT level display better performance than standard d-aug-cc-pvtz and Lpol-(FL,FS) Gaussian-type basis sets.

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