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A highly accurate ab initio potential energy surface for methane
Journal of Chemical Physics
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art 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. These include: core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects and the diagonal Born-Oppenheimerdoi:10.1063/1.4962261 pmid:27634258 fatcat:ohrjvmvxezhzjam4ouk2oe7qqy