Combining Slater-type orbitals and effective core potentials
نویسندگان
چکیده
منابع مشابه
Exact Gaussian expansions of Slater-type atomic orbitals
Three exact Slater-type function (STO) integral transforms are presented. The STO-NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternatives depends only on appropriate numerical integration techniques.
متن کاملEffective core potentials
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متن کاملNumerical Evaluation of Two–Center Overlap Integrals Over Slater–Type Orbitals and Convergence Properties
Motivation. Among the molecular integrals, the two-center overlap integrals play a major role in any accurate molecular structure calculation. They are central to the calculation of multicenter overlap integrals when using the series expansion formulae for Slater type functions about a new center. Consequently, these integrals require an accurate and fast numerical evaluation. Recently, we show...
متن کاملAddition theorem of Slater type orbitals: a numerical evaluation of Barnett–Coulson/Löwdin functions
When using the one-centre two-range expansion method to evaluate multicentre integrals over Slater type orbitals (STOs), it may become necessary to compute numerical values of the corresponding Fourier coefficients, also known as Barnett–Coulson/Löwdin Functions (BCLFs) (Bouferguene and Jones 1998 J. Chem. Phys. 109 5718). To carry out this task, it is crucial to not only have a stable numerica...
متن کاملSymbolic tabulation of overlap integrals over Slater orbitals
We have used computer algebra CA to tabulate closed expressions for over lap integrals of Slater orbitals with principal quantum numbers to con taining symbolic molecular parameters Also we have constructed precise closed expressions for a range of overlap integrals de ned by higher quantum numbers and numerical bond lengths and or screening constants Numerical values obtained from both sets of...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2017
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.95.052504