1982

ETO Multicenter Molecular Integrals

Proceedings of the First International Conference held at Florida A&M University, Tallahassee, Florida, U.S.A., August 3–6, 1981

Editors:

ISBN: 978-94-009-7923-9 (Print) 978-94-009-7921-5 (Online)

Table of contents (17 chapters)

  1. Front Matter

    Pages i-xvii

  2. No Access

    Book Chapter

    Pages 1-1

    Introduction

  3. No Access

    Book Chapter

    Pages 3-6

    Experience Using Spherical Harmonic Expansions to Evaluate Molecular Integrals

  4. No Access

    Book Chapter

    Pages 7-27

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

  5. No Access

    Book Chapter

    Pages 29-34

    Scaled Hydrogenic Sturmians as ETOs

  6. No Access

    Book Chapter

    Pages 35-51

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

  7. No Access

    Book Chapter

    Pages 53-59

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

  8. No Access

    Book Chapter

    Pages 61-72

    Expansion of a Function about a Displaced Centre

  9. No Access

    Book Chapter

    Pages 73-89

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

  10. No Access

    Book Chapter

    Pages 91-101

    Translation of Angular Momentum Eigenfunctions Using Numerical Spherical Bessel Transforms

  11. No Access

    Book Chapter

    Pages 103-121

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

  12. No Access

    Book Chapter

    Pages 123-127

    One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals

  13. No Access

    Book Chapter

    Pages 129-133

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

  14. No Access

    Book Chapter

    Pages 135-140

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

  15. No Access

    Book Chapter

    Pages 141-155

    On Auxiliary Functions in Molecular Integrals

  16. No Access

    Book Chapter

    Pages 157-169

    Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems

  17. No Access

    Book Chapter

    Pages 171-176

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

  18. No Access

    Book Chapter

    Pages 177-180

    Dispersion Energy from Atomic form Factors

  19. Back Matter

    Pages 181-186