Scaling of polarizability in linear organic molecules #433
Description
Summary
Isotropic molecular polarizability as a function of chain length for n-alkanes, n-alkenes, and n-cumulenes. MACE is compared to ORCA calculations at the ωB97M-V/def2-TZVPD level of theory. MAE and RMSE of dipole moments, forces, and energies are provided.
Interactive features
Correlation plots would be good to have but also dipole moment vs chain length since there are expected linear/non-linear relationships that need to be captured.
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