Computational Methods for Large Molecules and Localized States in Solids

Proceedings of a Symposium, Held May 15–17, 1972, at the IBM Research Laboratory, San Jose, California

Editors:

ISBN: 978-1-4684-2015-9 (Print) 978-1-4684-2013-5 (Online)

Table of contents (32 chapters)

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  1. Front Matter

    Pages i-xii

  2. Welcoming Remarks

    1. No Access

      Book Chapter

      Pages 1-2

      Welcoming Remarks

  3. Scientific Challenges I

    1. Front Matter

      Pages 3-3

    2. No Access

      Book Chapter

      Pages 5-9

      Introductory Remarks

    3. No Access

      Book Chapter

      Pages 11-22

      Quantum Chemistry. Theory of Geometries and Energies of Small Molecules

    4. No Access

      Book Chapter

      Pages 23-27

      Organic Transition States

    5. No Access

      Book Chapter

      Pages 29-48

      Solid State Concepts in Radiation Chemistry and Biology

    6. No Access

      Book Chapter

      Pages 49-53

      Molecular Modeling by Computer

  4. Scientific Challenges II

    1. Front Matter

      Pages 55-55

    2. No Access

      Book Chapter

      Pages 57-58

      Introductory Remarks

    3. No Access

      Book Chapter

      Pages 59-65

      Structural Characteristics and Electronic States of Hemoglobin

    4. No Access

      Book Chapter

      Pages 67-78

      Molecular Theory of Nucleation

  5. Computational Methods I

    1. Front Matter

      Pages 79-79

    2. No Access

      Book Chapter

      Pages 81-86

      Approximations for Large-Molecule Calculations

    3. No Access

      Book Chapter

      Pages 87-115

      AB Initio Computation of Molecular Structures Through Configuration Interaction

    4. No Access

      Book Chapter

      Pages 117-131

      Approximate Methods in Quantum Chemistry

    5. No Access

      Book Chapter

      Pages 133-147

      LCAO-MO Cluster Model for Localized States in Covalent Solids

    6. No Access

      Book Chapter

      Pages 149-156

      Description of Molecules in Terms of Localized Orbitals

  6. Computational Methods II

    1. Front Matter

      Pages 157-157

    2. No Access

      Book Chapter

      Pages 159-160

      Introductory Remarks

    3. No Access

      Book Chapter

      Pages 161-201

      The SCF-Xα Scattered-Wave Method

    4. No Access

      Book Chapter

      Pages 203-208

      The Orbital Correction Method

    5. No Access

      Book Chapter

      Pages 209-228

      Panel Discussion on Computational Methods

    6. No Access

      Book Chapter

      Pages 229-232

      AB Initio SCF Calculations of the Carbazole and 2,4,7 Trinitro-9-Fluorenone (TNF) Molecules

  7. Localized States and Disordered Solids I

    1. Front Matter

      Pages 233-233

    2. No Access

      Book Chapter

      Pages 235-243

      Surface States and Leed

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