Density functional theory evaluation of transition state properties
Conference
·
OSTI ID:560015
- Sandia National Labs., Livermore, CA (United States)
Recent progress in construction of DFT functionals has resulted in functionals which can accurately predict energies, geometries and vibrational frequencies for gas phase species in their equilibrium geometries. However, experience using HF and post BF methods suggests that the performance of the methods may be considerably different if one is attempting to characterize a transition state instead of a species in its equilibrium geometry. For example, geometry-dependent spin contamination is often encountered in work on transition states, which distort calculated energies and vibrational frequencies. Our work suggests that many of the popularly used functionals systematically underpredict barrier heights, and are not suitable for use on transition states. We will discuss this and other recent work involved in the accurate characterization of transition states using DFT methods.
- OSTI ID:
- 560015
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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