Related papers: Evaluation of three-center two-electron repulsion …
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
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-type orbitals via ellipsoidal coordinates. These integrals…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…
In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae for these integrals are derived with no restrictions on the…
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 non-relativistic and relativistic theory. The…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
In this paper we consider calculation of two-centre exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and consider calculation of all basic quantities which appear in…
We present analytical formulas for the calculation of the two-center two-electron integrals in the basis of Slater geminals and products of Slater orbitals. Our derivation starts with establishing a inhomogeneous fourth-order ordinary…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
A unified formula for analytical evaluation of two-center exchange, hybrid and coulombic type integrals is presented.
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
We derive direct single-stage numerical evaluation of the electronic overlap integral between arbitrary atomic orbitals (including STOs). Integration is over cartesian co-ordinates, and replaces previous sums over 'special' functions. The…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
In a recent paper Ozdogan (Z. Naturforsch, 59a(2004)743) published formulas for evaluating the two-center overlap and nuclear attraction integrals over integer and noninteger Slater type orbitals. The purpose of this article is to point out…
For general two-electron two-centre integrals over Slater-type orbitals (STOs), the use of the Neumann expansion for the Coulomb interaction potential yields infinite series in terms of few basic functions. In many important cases the…
Ozdogan (Int. J. Quantum Chem., 92 (2003) 419) published formulas for evaluating the multielectron multicenter molecular integrals over Slater-type orbitals (STOs). It is demonstrated that the formulas presented in this work are not…
A simple method is outlined for analytic evaluation of the basic 2-electron atomic integral with integrand containing products of atomic s-type Slater orbitals and exponentially correlated function of the form $r_{ij}…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…