A new ab initio potential energy surface for methanol, trained on 39,401 CCSD(T)-F12b/cc-pVTZ-F12 energies, yields variational vibrational band origins within about 5 cm-1 of experiment up to ~2500 cm-1.
While fitting the 14 200 point fitting set with DGELSY did reveal an outlier (Fig
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Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
A new ab initio potential energy surface for methanol, trained on 39,401 CCSD(T)-F12b/cc-pVTZ-F12 energies, yields variational vibrational band origins within about 5 cm-1 of experiment up to ~2500 cm-1.