Rossikhin, V.Voronkov, Eugene O.Okovytyy, Sergiy I.Sergeieva, T.Kapusta, K.Leszczynski, JerzyVoronkov, Yevgeniy O.2014-09-092014-09-092014Rossikhin, 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%29Rossikhin 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.24617.1097461XDOI : 10.1002/qua.24617http://eadnurt.diit.edu.ua:82/jspui/handle/123456789/2622https://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.pdfYevgeniy Voronkov: ORCID 0000-0003-4908-7496EN: 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.enDFThyperpolarizabilitySlater-type basis setCondensed matter physicsMolecular physicsAccurate calculationsBasis setsDFT levelsFirst hyperpolarizabilitiesFunctionalsGaussian-type basis setsHyper-polarizabilityQuantum chemistryтеорія функціоналу густинигіперполяризованістьбазисний набір слейтерівського типуфізика конденсованого середовищамолекулярна фізикаточні розрахункибазисний набірфункціоналибазисний набір гауссова типуквантова хіміятеория функционала плотностигиперполяризуемостьбазисный набор слэтеровского типафизика конденсированных средмолекулярная физикаточные расчетыфункционалыбазисный набор гауссова типаквантовая химияТФПбазисный наборТФГScopusскопусКФArticle