Accurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Sets

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dc.contributor.authorRossikhin, V.en
dc.contributor.authorVoronkov, Eugene O.en
dc.contributor.authorOkovytyy, Sergiy I.en
dc.contributor.authorSergeieva, T.en
dc.contributor.authorKapusta, K.en
dc.contributor.authorLeszczynski, Jerzyen
dc.contributor.authorVoronkov, Yevgeniy O.en
dc.date.accessioned2014-09-09T12:42:22Z
dc.date.available2014-09-09T12:42:22Z
dc.date.issued2014
dc.descriptionYevgeniy Voronkov: ORCID 0000-0003-4908-7496en
dc.description.abstractEN: 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.en
dc.description.sponsorshipПридніпровська державна академія будівництва та архітектури, Дніпропетровський національний університет імені Олеся Гончара, Department of Chemistry, Interdisciplinary Center for Nanotoxicity, Jackson State Universityuk_UA
dc.identifier.citationRossikhin, 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%29en
dc.identifier.citationRossikhin 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.en
dc.identifier.issn1097461X
dc.identifier.otherDOI : 10.1002/qua.24617
dc.identifier.urihttp://eadnurt.diit.edu.ua:82/jspui/handle/123456789/2622
dc.identifier.urihttps://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
dc.language.isoenen
dc.publisherJohn Wiley and Sons Inc.uk_UA
dc.subjectDFTen
dc.subjecthyperpolarizabilityen
dc.subjectSlater-type basis seten
dc.subjectCondensed matter physicsen
dc.subjectMolecular physicsen
dc.subjectAccurate calculationsen
dc.subjectBasis setsen
dc.subjectDFT levelsen
dc.subjectFirst hyperpolarizabilitiesen
dc.subjectFunctionalsen
dc.subjectGaussian-type basis setsen
dc.subjectHyper-polarizabilityen
dc.subjectQuantum chemistryen
dc.subjectтеорія функціоналу густиниuk_UA
dc.subjectгіперполяризованістьuk_UA
dc.subjectбазисний набір слейтерівського типуuk_UA
dc.subjectфізика конденсованого середовищаuk_UA
dc.subjectмолекулярна фізикаuk_UA
dc.subjectточні розрахункиuk_UA
dc.subjectбазисний набірuk_UA
dc.subjectфункціоналиuk_UA
dc.subjectбазисний набір гауссова типуuk_UA
dc.subjectквантова хіміяuk_UA
dc.subjectтеория функционала плотностиru_RU
dc.subjectгиперполяризуемостьru_RU
dc.subjectбазисный набор слэтеровского типаru_RU
dc.subjectфизика конденсированных средru_RU
dc.subjectмолекулярная физикаru_RU
dc.subjectточные расчетыru_RU
dc.subjectфункционалыru_RU
dc.subjectбазисный набор гауссова типаru_RU
dc.subjectквантовая химияru_RU
dc.subjectТФПru_RU
dc.subjectбазисный наборru_RU
dc.subjectТФГuk_UA
dc.subjectScopusen
dc.subjectскопусuk_UA
dc.subjectКФuk_ua
dc.titleAccurate Calculations of Dynamic First Hyperpolarizability: Construction of Physically Justified Slater-Type Basis Setsuk_UA
dc.typeArticleuk_UA
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