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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26990
|2 doi
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|a pubmed25n1152.xml
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|a eng
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|a Gusmão, Eriosvaldo Florentino
|e verfasserin
|4 aut
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|a Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon
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|c 2022
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 21.09.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a Two new relativistic adapted Gaussian basis sets of small and medium size are presented for all elements from Hydrogen through Xenon. These sets are free of variational prolapse and were developed with the polynomial generator coordinate Dirac-Fock method to be used with two finite nuclear models, uniform sphere and Gaussian. The largest basis set errors for electronic configurations from the Aufbau principle are around 10.0 and 4.7 mHartree for the small- and medium-size sets, respectively, which is in accordance with the accuracy level expected in each case. Hence, to our knowledge, these are the smallest prolapse free basis sets developed for these elements
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|a Journal Article
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|a computational calculation
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|a electronic structure
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|a prolapse free
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|a relativistic basis sets
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|a relativistic effects
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|a variational prolapse
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|a Haiduke, Roberto Luiz Andrade
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 28 vom: 30. Okt., Seite 1901-1910
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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|g volume:43
|g year:2022
|g number:28
|g day:30
|g month:10
|g pages:1901-1910
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|u http://dx.doi.org/10.1002/jcc.26990
|3 Volltext
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