Bond Breaking Reactions, Diradicals,
and Nondynamical Correlation

C. David Sherrill
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30032-0400

Here we will describe some of our work on understanding the so-called ``nondynamical correlation problem,'' which makes diradicals, some transition metals, and general bond breaking reactions beyond the reach of current standard quantum chemical methods. Some new approaches will be described.

Contents

  1. Introduction
  2. Understanding the Problem Using Exact Solutions
  3. The Performance of Single-Reference Approximations
  4. The Performance of Multi-Reference Approximations
  5. Additional Reading


This material is based upon work supported by the National Science Foundation under Grant No. 0094088. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

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Next: Introduction
C. David Sherrill
12 August 2003