ETO Multicenter Molecular Integrals

Chapter 1 Introduction

Chapter 2 Experience Using Spherical Harmonic Expansions to Evaluate Molecular Integrals

Chapter 3 On the Evaluation of ETO Molecular Integrals by Series Expansions Using Complete Function Sets

Chapter 4 Scaled Hydrogenic Sturmians as ETOs

Chapter 5 Multi-Center Integrals from the General Expansion Formula Developed Previously for Slater Orbitals

Chapter 6 The Philosophy and Strategy for STO Integral Evaluation Using the C-Matrix Algebraic Single-Center Expansion Method

Chapter 7 Expansion of a Function about a Displaced Centre

Chapter 8 Recent Progress on Three-Center Integrals Using Fourier-Transform-Based Analytical Formulas

Chapter 9 Translation of Angular Momentum Eigenfunctions Using Numerical Spherical Bessel Transforms

Chapter 10 Spherical-Harmonic Expansion Techniques for Multicenter Integrals over STO’s. A Re-Examination for Vector Processing Computers

Chapter 11 One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals

Chapter 12 A Numerical Study on the Choice of Basis Sets Used for Translating ETOs in Multi-Center LCAO Calculations

Chapter 13 Auxiliary Functions for STO Molecular Integrals: Si, Ci and Ei

Chapter 14 On Auxiliary Functions in Molecular Integrals

Chapter 15 Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems

Chapter 16 Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-Type Orbitals

Chapter 17 Dispersion Energy from Atomic form Factors