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Showing 1 to 2 of 2 for “"quartic force field"”.
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Quartic Force Fields for Electronically Excited States of Interstellar Molecules
… to high-accuracy experimental results. Quartic force field (QFFs) methods are one of the most efficient means of generating this data and have even shown spectroscopic accuracy (±1 cm−1) for fundamental vibrational frequencies. A method for extending QFFs to variationally inaccessible …
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Vibrational many-body methods for molecules and extended systems
… of two existing representations, which are a quartic force field (QFF) and numerical values on a rectilinear grid. We employed a combination of coupled-cluster singles and doubles (CCSD), CCSD with a second-order perturbation correction in the space of triples [CCSD(2)$_\textit{T}$] and in the …