Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C(4) (X(3)Σ) with He.

Lique, F.; Kłos, J.; Hochlaf, M.

doi:10.1039/c004945j

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Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C(4) (X(3)Σ) with He.

Shared by NobleBlocks on Aug 20, 2010 • 12:00 AM UTC

Authors:

Lique F

Kłos J

Hochlaf M

Abstract

We present an application of recently developed, explicitly correlated, partially spin-restricted coupled-cluster RCCSD(T)-F12x (x = A/B) methods [G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys., 2009, 130, 054104] for the generation of multi-dimensional potential energy surfaces (PESs) for...

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