Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets
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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
Yevgeniy Voronkov: ORCID 0000-0003-4908-7496
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, КФ
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 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
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.
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.
URI
https://crust.ust.edu.ua/handle/123456789/2622
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