Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study.

Abstract

Benchmark results for spin-flip (SF) coupled-cluster and multireference (MR) methods for bond-breaking in hydrocarbons are presented. The nonparallelity errors (NPEs), which are defined as an absolute value of the difference between the maximum and minimum values of the errors in the potential energy along bond-breaking curves, are analyzed for (i) the… (More)

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Cite this paper

@article{Golubeva2007PerformanceOT, title={Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study.}, author={Anna A. Golubeva and A. V. Nemukhin and Stephen J Klippenstein and Lawrence B Harding and Anna I. Krylov}, journal={The journal of physical chemistry. A}, year={2007}, volume={111 50}, pages={13264-71} }