Abstract
We demonstrate that the quantum Monte Carlo (QMC) methodology (i) provides barrier heights and heats of formation within of experimental values, (ii) confirms recent measurements for the ring inversion of cyclo-octatetraene, and (iii) enables us to predict quantities not yet measured. Density functional methods show a mixed performance in achieving the accuracy required for predictive calculations. Further comparisons show that QMC is competitive in accuracy with the best correlated wave function methods while being applicable to much larger systems because of more favorable scaling.
- Received 20 August 1997
DOI:https://doi.org/10.1103/PhysRevLett.79.4353
©1997 American Physical Society