New complete orthonormal sets of exponential‐type orbitals and their application to translation of Slater orbitals
II Guseinov - International Journal of Quantum Chemistry, 2002 - Wiley Online Library
The new complete orthonormal sets of exponential‐type orbitals (ETOs) are introduced in
closed form as functions of the exponential, the complex or real regular solid spherical …
closed form as functions of the exponential, the complex or real regular solid spherical …
Extrapolation and rational approximation
C Brezinski, M Redivo-Zaglia - The Works of the Main Contributors …, 2020 - Springer
Research in numerical approximation theory introduces one to many great mathematicians,
such as the already mentioned Hankel, Sylvester, Schweins, Aitken, Wynn, Rutishauser, de …
such as the already mentioned Hankel, Sylvester, Schweins, Aitken, Wynn, Rutishauser, de …
New complete orthonormal sets of exponential-type orbitals in standard convention and their origin
II Guseinov - Bulletin of the Chemical Society of Japan, 2012 - academic.oup.com
In standard convention, the new complete orthonormal sets of ψ (α*)-exponential type
orbitals (ψ (α*)-ETOs) are introduced as functions of the complex or real spherical harmonics …
orbitals (ψ (α*)-ETOs) are introduced as functions of the complex or real spherical harmonics …
The spherical tensor gradient operator
EJ Weniger - Collection of Czechoslovak chemical …, 2005 - cccc.uochb.cas.cz
The spherical tensor gradient operator Y lm (∇), which is obtained by replacing the
Cartesian components of r by the Cartesian components of∇ in the regular solid harmonic Y …
Cartesian components of r by the Cartesian components of∇ in the regular solid harmonic Y …
Addition theorems as three‐dimensional Taylor expansions. II. B functions and other exponentially decaying functions
EJ Weniger - International journal of quantum chemistry, 2002 - Wiley Online Library
Addition theorems can be constructed by doing three‐dimensional Taylor expansions
according to f (r+ r′)= exp (r′⋅∇) f (r). Since, however, one is normally interested in …
according to f (r+ r′)= exp (r′⋅∇) f (r). Since, however, one is normally interested in …
Integrals over B functions basis sets. I. Three‐center molecular integrals, a numerical study
A Bouferguene, M Fares, D Rinaldi - The Journal of chemical physics, 1994 - pubs.aip.org
The evaluation of multicenter integrals for SCF computation with a Slater‐type orbitals
(STO's) basis set can be performed by expanding the atomic orbitals over a B function basis …
(STO's) basis set can be performed by expanding the atomic orbitals over a B function basis …
A new single‐center method to compute molecular integrals of quantum chemistry in slater‐type orbital basis of functions
A Bouferguene, D Rinaldi - International journal of quantum …, 1994 - Wiley Online Library
The present work is dedicated to the introduction of a new single‐center expansion method
derived from the Barnett and Coulson approach leading to reliable numerical algorithms …
derived from the Barnett and Coulson approach leading to reliable numerical algorithms …
Addition theorems as three‐dimensional Taylor expansions
EJ Weniger - International Journal of Quantum Chemistry, 2000 - Wiley Online Library
A principal tool for the construction of the addition theorem of a function f is the translation
operator er′⋅∇, which generates f (r+ r′) by doing a three‐dimensional Taylor expansion …
operator er′⋅∇, which generates f (r+ r′) by doing a three‐dimensional Taylor expansion …
An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions
L Berlu, H Safouhi - Journal of Physics A: Mathematical and …, 2003 - iopscience.iop.org
The present work concerns the development of an extremely accurate and rapid algorithm
for the numerical evaluation of the three-centre nuclear attraction integrals over Slater-type …
for the numerical evaluation of the three-centre nuclear attraction integrals over Slater-type …
On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions
EJ Weniger - Journal of Mathematical Chemistry, 2012 - Springer
Starting from one-range addition theorems for Slater-type functions, which are expansion in
terms of complete and orthonormal functions based on the generalized Laguerre …
terms of complete and orthonormal functions based on the generalized Laguerre …