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

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. Front Matter....Pages i-xvii Introduction....Pages 1-1 Experience Using Spherical Harmonic Expansions to Evaluate Molecular Integrals....Pages 3-6 On the Evaluation of ETO Molecular Integrals by Series Expansions Using Complete Function Sets....Pages 7-27 Scaled Hydrogenic Sturmians as ETOs....Pages 29-34 Multi-Center Integrals from the General Expansion Formula Developed Previously for Slater Orbitals....Pages 35-51 The Philosophy and Strategy for STO Integral Evaluation Using the C-Matrix Algebraic Single-Center Expansion Method....Pages 53-59 Expansion of a Function about a Displaced Centre....Pages 61-72 Recent Progress on Three-Center Integrals Using Fourier-Transform-Based Analytical Formulas....Pages 73-89 Translation of Angular Momentum Eigenfunctions Using Numerical Spherical Bessel Transforms....Pages 91-101 Spherical-Harmonic Expansion Techniques for Multicenter Integrals over STO’s. A Re-Examination for Vector Processing Computers....Pages 103-121 One-Center Electron Repulsion Integrals for Slater and Gaussian Orbitals....Pages 123-127 A Numerical Study on the Choice of Basis Sets Used for Translating ETOs in Multi-Center LCAO Calculations....Pages 129-133 Auxiliary Functions for STO Molecular Integrals: Si, Ci and Ei....Pages 135-140 On Auxiliary Functions in Molecular Integrals....Pages 141-155 Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems....Pages 157-169 Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-Type Orbitals....Pages 171-176 Dispersion Energy from Atomic form Factors....Pages 177-180 Back Matter....Pages 181-186 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 AdminiƯ 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 preƯ 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 Proceedings of the 1st International Conference, held at Florida A&M University, Tallahassee, Florida, USA, August 3-6, 1981