VPT2 Calculations of Vibrational Energies of CH3COOC6H4COOH Done in Seconds on a Laptop Using a Machine Learned Potential

Saikiran Kotaru, Chen Qu, Apurba Nandi +2

The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becom…