Now showing items 1-6 of 6
Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
In this work, the applicability of the unsymmetrical one-range addition theorems obtained from the use of complete orthonormal sets of I(alpha)-exponential type orbitals (I(alpha)-ETOs, where alpha = 1, 0, - 1, - 2, ...) ...
USE OF BINOMIAL COEFFICIENTS IN FAST AND ACCURATE CALCULATION OF CLEBSCH-GORDAN AND GAUNT COEFFICIENTS, AND WIGNER n-j SYMBOLS
(World Scientific Publ Co Pte Ltd, 2009)
Using binomial coefficients, the new simple and efficient algorithms for the accurate and fast calculation of the Clebsch-Gordan and Gaunt coefficients, and Wigner n - j symbols for n = 3, 6, 9 are presented. For quick ...
Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Lowdin alpha-radial and Guseinov rotation-angular functions
By use of Lowdin and Guseinov relations for the radial and angular part of two-center overlap integrals, respectively, the computer calculations of overlap integrals over Slater type orbitals (STOs) in molecular coordinate ...
Evaluation of the auxiliary function G(-ns)(q) using basic overlap integrals over Slater type orbitals
This paper presents a computationally efficient formula in terms of basic overlap integrals over Slater type orbitals (STOs) for the evaluation of auxiliary function G(-ns)(q) which plays a central role in calculations of ...
Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of psi(alpha)-exponential type orbitals
In this paper, by the use of complete orthonormal sets of psi(alpha) exponential-type orbitals (Psi(alpha)-ETOs, alpha = 1, 0, -1,-2,...), the series expansion formulas in line-up coordinate systems are established for the ...
Evaluation of the Boys function using analytical relations
The analytical relations for Boys function F-m (x) are presented. These relations are useful in the fast and more accurate calculations of multicenter molecular integrals over Gaussian type orbitals (GTOs). The formulas ...