ArticleThe journal of physical chemistry letters2026
VPT2 Calculations of Vibrational Energies of CH
Article in The journal of physical chemistry letters, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as the size of the molecule increases, especially if high-level coupled-cluster theory is used. Machine-learned potentials (MLPs) for large molecules and clusters offer a viable alternative to obtaining the quartic force field (QFF). Here, we report Fortran and Python software to determine the QFF and perform VPT2 calculations of energies from the MLPs. We describe this software and then apply it to H
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