MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies

no code implementations • 9 Mar 2021 • Silvan Käser, Eric Boittier, Meenu Upadhyay, Markus Meuwly

The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of quantum chemical theory.

Transfer Learning Chemical Physics