ETO Multicenter Molecular Integrals

1. Front Matter

   Pages i-xvii

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2. Introduction

   • Charles A. Weatherford, Herbert W. Jones

   Pages 1-1

3. Experience Using Spherical Harmonic Expansions to Evaluate Molecular Integrals

   • Russell M. Pitzer

   Pages 3-6

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

   • E. Otto Steinborn

   Pages 7-27

5. Scaled Hydrogenic Sturmians as ETOs

   • C. A. Weatherford

   Pages 29-34

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

   • R. R. Sharma

   Pages 35-51

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

   • Herbert W. Jones

   Pages 53-59

8. Expansion of a Function about a Displaced Centre

   • M. A. Rashid

   Pages 61-72

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

   • H. Davis Todd, Kenneth C. Daiker, Robert D. Cloney, Richard K. Moats, Harris J. Silverstone

   Pages 73-89

10. Translation of Angular Momentum Eigenfunctions Using Numerical Spherical Bessel Transforms

    • James D. Talman

    Pages 91-101

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

    • H. H. Michels

    Pages 103-121

12. One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals

    • Russell M. Pitzer

    Pages 123-127

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

    • B. L. Jain

    Pages 129-133

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

    • Frank E. Harris

    Pages 135-140

15. On Auxiliary Functions in Molecular Integrals

    • Milan Randic

    Pages 141-155

16. Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems

    • Peter Habitz, Enrico Clementi

    Pages 157-169

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

    • I. I. Guseinov

    Pages 171-176

18. Dispersion Energy from Atomic form Factors

    • Ker-Fong Lee

    Pages 177-180

19. Back Matter

    Pages 181-186

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The First International Conference on ETO Multicenter Molecular Integrals was held August 3-6, 1981, on the Florida A&M university campus in Tallahassee, Florida, USA. Thirty four scientists from eight countries assembled in Tallahassee under the sponsorship of the Institute for Molecular Computations and the Physics Department at Florida A&M. Financial support is gratefully acknowledged from the National Science Foundation, U.S. Army Research Office (Durham), Office of Naval Research, the National Aeronautics and Space Admini­ stration (NASA), and Florida A&M University. In particular, the editors would like to thank Dr. Joe Majowicz and Dr. David Squire of the U.S. Army, and Dr. Aaron Temkin of NASA for their support and encouragement. We would also like to acknowledge the Atlanta University Resource Center for Science and Engineering for financial support in the pre­ paration of the manuscript. Also, of course, we sincerely appreciate the participation of the attendees and especially the contributors to this work. As a result of their presentations, the conference was a very intense and fertile forum for the exchange of ideas on a very important and historic problem of quantum chemistry. Finally, we want to thank Ms. Sonja Richardson for the enthusiastic, diligent and competent preparation of a very difficult manuscript. Charles A. Weatherford Herbert W. Jones vii C. A. Weatherford and H. W. Jones (eds.), ETO Multicenter Molecular Inteffrals, vii.

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• Institute for Molecular Computations, Florida A&M University, Tallahassee, USA

  Charles A. Weatherford

• Physics Department, Florida A&M University, Tallahassee, USA

  Herbert W. Jones

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