Generalized complete orthonormal sets of Exponential-Type functions

Demirdak, Gurkan; Şahin, E.; Ertürk, Murat

doi:10.1016/j.chemphys.2023.111893

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“…To date we have performed highly accurate atomic Hartree–Fock (HF) calculations [2–4] using the

Λ

function, [5–8] which is one kind of Laguerre‐type basis function (LTF) [9–11]. Unlike the hydrogen‐like function,

Λ

functions construct a complete set for the bound state of an atom.…”

Section: Introductionmentioning

confidence: 99%

Accuracy of expectation values of one‐electron operators obtained from Hartree–Fock wavefunctions expanded using Lambda functions

Hatano,

Yamamoto,

Tatewaki

2023

Int J of Quantum Chemistry

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The accuracy of the expectation values () of one‐electron operators is examined using Hartree–Fock wavefunctions expanded using functions. In this expansion, 150 terms, then 149, 148, and 147 terms are used for the s‐, p‐, d‐, and f‐symmetries, respectively. The systems investigated are He–Ne and the Group 18 atoms of Ar–Og. The one‐electron properties investigated are the cusp condition (CC), the electron density at the nucleus (), and (). Convergence of is examined by increasing the number of expansion terms () up to the given limit (150). The number of significant figures (SF) of is counted by comparing the calculated value at =150 () with the extrapolated value . For He, the SF of CC is found to be 26. For the atoms under consideration, the SF of CC is approximately half that of the total energy (TE). The SFs of expectation values of the other properties are also smaller than for the TE.

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“…To date we have performed highly accurate atomic Hartree–Fock (HF) calculations [2–4] using the

Λ

function, [5–8] which is one kind of Laguerre‐type basis function (LTF) [9–11]. Unlike the hydrogen‐like function,

Λ

functions construct a complete set for the bound state of an atom.…”

Section: Introductionmentioning

confidence: 99%

Accuracy of expectation values of one‐electron operators obtained from Hartree–Fock wavefunctions expanded using Lambda functions

Hatano,

Yamamoto,

Tatewaki

2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Generalized complete orthonormal sets of Exponential-Type functions

Cited by 1 publication

References 24 publications

Accuracy of expectation values of one‐electron operators obtained from Hartree–Fock wavefunctions expanded using Lambda functions

Accuracy of expectation values of one‐electron operators obtained from Hartree–Fock wavefunctions expanded using Lambda functions

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