A highly accurate {\it ab initio} potential energy surface for methane

11 Oct 2016 Owens Alec Yurchenko Sergey N. Yachmenev Andrey Tennyson Jonathan Thiel Walter

A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections... (read more)

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  • CHEMICAL PHYSICS