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Complete and Orthonormal Sets of Exponential-type Orbitals with non-integer quantum numbers. On the results for many-electron atoms using Roothaan's LCAO method
Ali Bagci, Philip E. Hoggan
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electro…
New Atomic Orbital Functions.Complete and Orthonormal Sets of ETOs with Non-integer Quantum Numbers.Results for He-like atoms
A. Bagci, P. E. Hoggan
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employ…
Solution of the Dirac-Coulomb equation using the Rayleigh-Ritz method. Results for He-like atoms
A. Bağcı, P. E. Hoggan
The Dirac-Coulomb equation for helium-like ions is solved using the iterative self-consistent field method, with Slater-type spinor orbitals as the basis. These orbitals inherently…
Analytical evaluation of relativistic molecular integrals. II. Computational aspect for relativistic molecular auxiliary functions
A Bagci, Philip E Hoggan, M Adak
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both…
Performance of numerical approximation on the calculation of two-center two-electron integrals over non-integer Slater-type orbitals using elliptical coordinates
Ali Bağcı, Philip E. Hoggan
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-t…
How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation
Philip E. Hoggan
This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ET…