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Title: Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets
Authors: Rossikhin, V.
Voronkov, Eugene O.
Okovytyy, Sergiy I.
Sergeieva, T.
Kapusta, K.
Leszczynski, Jerzy
Voronkov, Yevgeniy O.
Keywords: DFT
Slater-type basis set
Condensed matter physics
Molecular physics
Accurate calculations
Basis sets
DFT levels
First hyperpolarizabilities
Gaussian-type basis sets
Quantum chemistry
теорія функціоналу густини
базисний набір слейтерівського типу
фізика конденсованого середовища
молекулярна фізика
точні розрахунки
базисний набір
базисний набір гауссова типу
квантова хімія
теория функционала плотности
базисный набор слэтеровского типа
физика конденсированных сред
молекулярная физика
точные расчеты
базисный набор гауссова типа
квантовая химия
базисный набор
Issue Date: 2014
Publisher: John Wiley and Sons Inc.
Citation: Rossikhin, V. Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets / V. Rossikhin, E. Voronkov, S. Okovytyy, T. Sergeieva, K. Kapusta, J. Leszczynski // International Journal of Quantum Chemistry. – 2014. – Vol. 114, Is. 11. – P. 689–695. – Access Mode : DOI : 10.1002/qua.24617 Використані метадані з\%26quot%3BDnipropetrovsk+National+University+of+Railway+Transport+named+after+Academician+V.+Lazaryan\%26quot%3B+60017228%29%29
Rossikhin V., Voronkov E., Okovytyy S., Sergeieva T., Kapusta K., Leszczynski J. Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets. International Journal of Quantum Chemistry. Vol. 114, Issue 11. 2014. P. 689–695. DOI: 10.1002/qua.24617.
Abstract: 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.
Description: Yevgeniy Voronkov: ORCID 0000-0003-4908-7496
ISSN: 1097461X
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