相关论文: Derivation of Unified Analytic Electron Interactio…
A unified formula for analytical evaluation of two-center exchange, hybrid and coulombic type integrals is presented.
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}…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The method of evaluation outlined in a previous work has been utilized here to evaluate certain other three- electron and four- electron atomic integrals involving s Slater-type orbitals and exponential correlation with unlinked $r_{ij}$'s.…
The simple method outlined in our earlier paper [B.Padhy, Orissa Journal of Physics, vol.19, No.1, p.1, February 2012] has been utilized here for analytic evaluation of three different five-electron atomic integrals with integrands…
All integrals needed to evaluate the correlated wave functions with polynomial terms of inter-electronic distance are included. For this form of the wave function, the integrals needed can be expressed as a product of integrals involving at…
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…
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…
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.…
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…
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…
The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in generalized eigenvalue equation for one-electron atoms and…
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…
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…
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
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 state of the art for integral evaluation is that analytical solutions to integrals are far more useful than numerical solutions. We evaluate certain integrals analytically that are necessary in some approaches in quantum chemistry. In…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…