Transition State for Cyclooctatetraene Bond Shifting

Fixed-node DQMC calculations by Grossman and Mitas give excellent 

Quantum Monte Carlo has been shown to give encouraging results for a variety of molecular systems. Many of the applications have been on small molecules, but larger ones have also been investigated. The cat (i.e., the Schrodinger equation in our case) is being skinned in more than one way. 

Support by the National Science Foundation (grant No. CHE-8714613) and the Office of Naval Research (grant N00014-92-J-1340) is gratefully acknowledged. The author is indebted to the Humboldt Foundation for an award facilitating the work. 

Levine, Quantum Chemistry, 3rd ed., Allyn Bacon, Boston, 1983, p. 499. 

Raghavachari and J. B. Anderson,/. Phys. Chem., 100,12960 (1996). Electron Correlation Effects in Molecules. 

---