Generalized complete orthonormal sets of Exponential-Type functions

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dc.authorid0000-0002-2061-8647en_US
dc.authorid0000-0002-7039-1970en_US
dc.authorscopusid57193850165en_US
dc.authorscopusid2446108640en_US
dc.authorwosidHTS-8867-2023en_US
dc.authorwosidL-2137-2014en_US
dc.contributor.authorDemirdak, Gürkan
dc.contributor.authorErtürk, Murat
dc.contributor.authorŞahin, Ercan
dc.date.accessioned2023-10-30T07:02:30Z
dc.date.available2023-10-30T07:02:30Z
dc.date.issued2023en_US
dc.departmentFakülteler, Fen Fakültesi, Fizik Bölümü
dc.description.abstractNew generalized complete orthonormal sets of ψα-exponential type functions are described and applied to LCAO calculations for the total energies of atomic systems within the framework of the minimal basis sets approximation in combined Hartree-Fock-Roothaan method. A new variational parameter μ is proposed in the complete orthonormal sets of ψα-exponential type functions where α∗ parameter changes in the range -∞<α∗<3. The combined Hartree-Fock-Roothaan calculations have been performed to determine the performance of new basis sets. The comparison has been made by the use of different generalized exponential type basis sets used in the literature. The optimal values of parameters are determined by minimizing the total energies. According to obtained total energy results, the ψα basis sets are more effective than standard definition of ψα basis sets and there is no restriction on α∗ values studied systems in this work.en_US
dc.identifier.citationDemirdak, G., Şahin, E., & Ertürk, M. (2023). Generalized complete orthonormal sets of Exponential-Type functions. Chemical Physics, 570, 111893. https://doi.org/10.1016/j.chemphys.2023.111893 ‌en_US
dc.identifier.doi10.1016/j.chemphys.2023.111893
dc.identifier.issn0301-0104
dc.identifier.issn1873-4421
dc.identifier.scopus2-s2.0-85151018045
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2023.111893
dc.identifier.urihttps://hdl.handle.net/20.500.12428/4600
dc.identifier.volume570en_US
dc.identifier.wosWOS:000964973700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorDemirdak, Gürkan
dc.institutionauthorErtürk, Murat
dc.language.isoen
dc.publisherElsevier B.V.en_US
dc.relation.ispartofChemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectComplete orthonormal setsen_US
dc.subjectExponential type functionen_US
dc.subjectLCAO calculationen_US
dc.titleGeneralized complete orthonormal sets of Exponential-Type functions
dc.typeArticle

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