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Summary

I. Main
  A. General Information
  B. Summary
II. Publications
  A. Review Articles
  B. Book Chapters
  C. Articles
III. News
  A. Headlines
  B. Special Seminars
  C. Group Meetings
  D. Upcoming Events
  E. Recent Events
  F. Group News and Information
  G. Website News
IV. Opportunities
  A. Research Opportunities
V. Research
  A. Research Interests
  B. Theoretical Modeling of Photochemistry in Biological Systems
  C. Bond-Breaking Reactions, Diradicals, and Other Nondynamical Correlation Problems
  D. Fundamental Forces of Molecular Recognition
  E. Selected Research Results
  F. Computational Resources
VI. Resources
  A. Resources
    1. Listing of Commonly Used Journals
    2. Forthcoming Article Services
    3. SP2 Submission Instructions
    4. Programming Resources
    5. Utility Programs for Electronic Structure
    6. How to Run LaTeX
    7. Q-Chem Tips
    8. Plotting Orbitals from Q-Chem
    9. Quantum Chemistry Calculations FAQ
    10. Computer Tips
    11. Creating Figures for Publication
    12. Links to Other Resources
  B. Program Homepages
    1. PSI3
    2. Q-Chem
    3. MPQC
    4. ACESII
    5. MOLCAS
  C. Advanced Search
VII. Members
  A. Current Group Members
  B. Past Group Members
  C. Photo Galleries
VIII. Q-Chem
IX. Courses
  A. CHEM 1310 General Chemistry
  B. CHEM 3412 Physical Chemistry II
  C. CHEM 4681 Senior Lab
  D. CHEM 6472 Quantum Chemistry and Molecular Spectroscopy
  E. CHEM 6491 Quantum Mechanics
  F. CHEM 8840 Computational Chemistry
X. PSI
  A. FAQ
  B. Installation Manual
  C. User Manual
  D. Development
  E. PSI 3.2 Package
  F. Removing Computational Bottlenecks
  G. Availability
  H. Compatibility
  I. Capabilities
  J. New in PSI3
XI. Notes
  A. General Quantum Chemistry
    1. A Brief Review of Elementary Quantum Chemistry
    2. The Born-Oppenheimer Approximation
    3. Time Evolution of Wave functions
    4. Angular Momentum Summary
    5. The Unitary Group Form of the Hamiltonian
    6. Introduction to Hartree-Fock Theory
    7. Permutational Symmetries of Integrals
    8. Notes on Excited Electronic States
    9. Assigning Symmetries of Vibrational Modes
  B. Configuration Interaction
    1. Configuration Interaction
    2. CIS for Excited Electronic States
    3. Analytic Gradients of CI Energies
    4. Computational Scaling of CI Methods
    5. The Davidson Correction
  C. Computational Implementation
    1. DIIS
  D. Links to Other Notes
    1. Building a Z-matrix
XII. Group Area
  A. Program Manuals
    1. PSI3 User's Manual
    2. PSI3 Programmer's Manual
    3. Q-Chem 2.0 User's Manual
    4. ACES II Manual
    5. ACES II Manual Update
    6. MOLCAS-5 Tutorials
    7. MOLCAS-5 User's Manual
  B. Group Resources
    1. Sherrill Group Orientation and Basic Unix Talk
    2. SSH Login to vergil
    3. Theoretical Methods Reference List
    4. PDF Database Search
    5. Machine Summary
    6. Machine Specs
    7. Local Webpage Setup Instructions
    8. Linux Installation Notes
    9. System Administration Guide
    10. PBS Setup and Information
    11. Notes on IBM 270 Workstation
    12. Compaq XP1000 and Linux
    13. Current Projects
    14. Past Projects
    15. Unfinished Projects
    16. University of Georgia Microcomputer Software Distribution
  C. Notes from Group Meeting

© 1999-2003 The Sherrill Group
Georgia Institute of Technology
Last Modified: May 17, 2003