Titlebook: ETO Multicenter Molecular Integrals; Proceedings of the F Charles A. Weatherford,Herbert W. Jones Conference proceedings 1982 D. Reidel Pub

偽證

Recent progress on computer evaluation of three-center integrals of 1/r. with Slater-type orbitals is described. Fourier-transform-based formulas are first put in a programmable form. Then the special functions that occur are evaluated by either explicit expressions or recursion formulas. Convergence rate and asymptotics are touched upon briefly.

avarice

Despite the availability of fast computers for the last ten years, computations of Hartree-Fock quality wavefunctions (wf) for systems with more than 30 to 40 atoms are nonexistent, and very few examples of computations with 50 or more atoms are available at the minimal basis set level.

drusen

圓柱

Expansion of a Function about a Displaced Centre,We review the progress recently made in obtaining closed form expressions for the expansion of general orbitals about a displaced centre and establish the equivalence between different expansions. We also examine how these expressions do have the desired limit as the displacement approaches zero.

STALL

靈敏

Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems,Despite the availability of fast computers for the last ten years, computations of Hartree-Fock quality wavefunctions (wf) for systems with more than 30 to 40 atoms are nonexistent, and very few examples of computations with 50 or more atoms are available at the minimal basis set level.

車(chē)床

Dispersion Energy from Atomic form Factors,A simple numerical scheme for the evaluation of the integrals encountered in the calculations of the second order dispersion energy for H-H and He-He diatoms using static form factors.

Detain

Receive

,Spherical-Harmonic Expansion Techniques for Multicenter Integrals over STO’s. A Re-Examination for ital’s center. Through judicious choice of these expansion points, it is possible to calculate the general electron-repulsion integral for orbitals displaced at most by distances of the order of the bond lengths.

CYT

One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals,las can be put in a number of algebraic forms. While making some modifications in an atomic self-consistent-field program., I derived integral formulas in an improved form which I had not seen elsewhere.