Please use this identifier to cite or link to this item: http://eadnurt.diit.edu.ua/jspui/handle/123456789/2622
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
Воронков, Євген Олегович
Воронков, Евгений Олегович
Voronkov, Yevgeniy O.
Keywords: DFT
hyperpolarizability
Slater-type basis set
Condensed matter physics
Molecular physics
Accurate calculations
Basis sets
DFT levels
First hyperpolarizabilities
Functionals
Gaussian-type basis sets
Hyper-polarizability
Quantum chemistry
теорія функціоналу густини
гіперполяризованість
базисний набір слейтерівського типу
фізика конденсованого середовища
молекулярна фізика
точні розрахунки
базисний набір
функціонали
базисний набір гауссова типу
квантова хімія
теория функционала плотности
гиперполяризуемость
базисный набор слэтеровского типа
физика конденсированных сред
молекулярная физика
точные расчеты
функционалы
базисный набор гауссова типа
квантовая химия
ТФП
базисный набор
ТФГ
Scopus
скопус
Issue Date: 2014
Publisher: John Wiley and Sons Inc.
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: 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 http://www.scopus.com/record/display.url?eid=2-s2.0-84898997418&origin=resultslist&sort=plf-f&src=s&nlo=1&nlr=20&affilName=Dnipropetrovsk+national+university+of+railway+transport+named+after+academician+V.++Lazaryan&sid=A778DDC08D8B95BD0E7282E1C9AD4357.N5T5nM1aaTEF8rE6yKCR3A%3a63&sot=aff&sdt=afsp&sl=111&s=%28AF-ID%28%22Dnipropetrovsk+National+University+of+Railway+Transport+named+after+Academician+V.+Lazaryan%22+60017228%29%29&relpos=0&relpos=0&citeCnt=0&searchTerm=%28AF-ID%28\%26quot%3BDnipropetrovsk+National+University+of+Railway+Transport+named+after+Academician+V.+Lazaryan\%26quot%3B+60017228%29%29
URI: http://eadnurt.diit.edu.ua:82/jspui/handle/123456789/2622
https://s3.amazonaws.com/academia.edu.documents/41488891/Accurate_Calculations_of_Dynamic_First_H20160123-17105-654oz5.pdf?AWSAccessKeyId=AKIAIWOWYYGZ2Y53UL3A&Expires=1523886718&Signature=CUNa%2FDunkTPzU%2Bn3nuEti6y4qrw%3D&response-content-disposition=inline%3B%20filename%3DAccurate_calculations_of_dynamic_first_h.pdf
ISSN: 1097461X
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