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physics.chem-ph2026
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…
physics.chem-ph2026
Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate
Chen Qu, Paul L. Houston, Qi Yu +5
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine…