An Efficient Method for Contraction of Property-Oriented Basis Sets: A Considerable Reduction of the pecJ-1 and pecJ-2 Basis Sets for the Calculations of Spin-Spin Coupling Constants Involving H, C, N and F Nuclei.

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Article in International journal of molecular sciences, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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Irina L RusakovaA. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.ORCID 0000-0002-1089-3864

Yuriy Yu RusakovA. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.ORCID 0000-0003-1817-4490

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6 · The paper itself

Abstract

In this paper, it is suggested that the property-energy consistent (PEC) method represents an efficient and reliable method for generating accurate contraction coefficients for the property-oriented basis sets. Due to its peculiarities, the PEC method allows the implementation of rather succinct contraction schemes, without a noticeable loss of accuracy, giving in result very compact property-oriented basis sets that are capable of providing the same or even better accuracy than that reached with considerably larger basis sets of the same kind. This idea has been demonstrated on the example of the recontraction of previously introduced spin-spin coupling constant (SSCC)-oriented pecJ-

Indexed as

CarbonHydrogenNitrogenAlgorithmsQuantum TheoryThermodynamicsCarbonHydrogenNitrogenbasis setcorrelated ab initio methodspecJ-1pecJ-2property–energy consistent methodspin–spin coupling constant

Identifiers

PMID42196626

DOI10.3390/ijms27104650

PMCPMC13206858

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