Further Improvements on ψ(α*)—ETOs with Hyperbolic Cosine Functions and Their Effectiveness in Atomic Calculations

Aksoy, S.; Firat, S.; Ertürk, Murat

doi:10.1016/b978-0-12-411544-6.00008-x

Cited by 5 publications

(1 citation statement)

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“…Firstly, the radial part of Slater type functions (STFs) has been modified with HC with noninteger principal quantum number to improve the accuracy of the minimal basis sets description of atoms. Since then, this approach was successfully applied to other ETFs such as generalized ETFs (GETFs) [30,31], ( ) y a* -ETFs [32] and standard BTFs [12]. It is also noted that the nonintegral principal quantum numbers for these basis sets which successfully used as variational parameters are more flexible in variational calculations in the HFR theory.…”

Section: Introductionmentioning

confidence: 99%

Comparative performance of different hyperbolic cosine functions and generalized B functions basis sets for atomic systems

Coşkun¹,

Ertürk²

2022

Phys. Scr.

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Recently, we reported a new set of Bessel type orbitals, which include the radial part of generalized Bessel functions for LCAO calculations of atomic systems. In this study, to achieve further improvement of the performance of generalized Bessel type basis sets in the Hartree-Fock-Roothaan calculations, different hyperbolic cosine functions inserted into the radial part of those generalized Bessel functions. For this purpose, three different generalized hyperbolic cosine functions have been used to construct the generalized Bessel type hyperbolic cosine basis sets. The accuracies of generalized Bessel type hyperbolic cosine orbitals within the minimal basis sets approach are compared to show their superiority to conventional approaches those in the literature. The performance of the presented basis functions is also compared to the numerical Hartree-Fock results. Our virial ratios are in good agreement to within 8-digits of the -2. It is shown that the results obtained by the new basis sets surpass the quality and accuracy of existing BTOs basis sets

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