Exponential type orbitals with generalized hyperbolic cosine functions for atomic systems

Radial basis functions, constructed from Slater type rn∗−1e−ζr and generalized exponential type rn∗−1e−ζrμ functions with the generalized hyperbolic cosine type functions coshpq(βr) and coshpq(βrμ), where p and q are arbitrary parameters, are proposed and applied to Hartree–Fock–Roothaan calculation...

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Vydané v:Computer physics communications Ročník 194; s. 59 - 63
Hlavný autor: Erturk, M.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Elsevier B.V 01.09.2015
Predmet:
Basis functions
Computer simulation
Construction
Exponential type orbital
Generalized hyperbolic cosine function
Hartree–Fock–Roothaan calculation
Mathematical analysis
Mathematical models
Noninteger principal quantum number
Orbitals
Radial basis function
Trigonometric functions
Noninteger principal quantum number
Exponential type orbital
Generalized hyperbolic cosine function
Hartree–Fock–Roothaan calculation
ISSN:0010-4655, 1879-2944
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Popis
Shrnutí:Radial basis functions, constructed from Slater type rn∗−1e−ζr and generalized exponential type rn∗−1e−ζrμ functions with the generalized hyperbolic cosine type functions coshpq(βr) and coshpq(βrμ), where p and q are arbitrary parameters, are proposed and applied to Hartree–Fock–Roothaan calculations of atomic systems. The performance of new basis functions within the minimal basis sets framework has been compared to numerical Hartree–Fock results and previous results presented by similar basis functions in the literature. The results obtained by the new basis sets surpass the accuracy of existing basis sets of similar hyperbolic cosine type functions.
Bibliografia:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2015.04.016