Machine-learned potentials enable fast quartic force field generation and VPT2 calculations of vibrational energies for 21-atom aspirin, yielding the first quantum anharmonic results for a molecule of this size.
Size effects in the infrared spectra of NH3 ice nanoparticles studied by a combined molecular dynamics and vibrational exciton approach
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VPT2 Calculations of Vibrational Energies of CH3COOC6H4COOH Done in Seconds on a Laptop Using a Machine Learned Potential
Machine-learned potentials enable fast quartic force field generation and VPT2 calculations of vibrational energies for 21-atom aspirin, yielding the first quantum anharmonic results for a molecule of this size.