Scaling-up VPT2: A Feasible Route to Include Anharmonic Correction on Large Molecules.
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy（2024）
Key words
Vibrational circular dichroism (VCD),Anharmonicity,Second-order vibrational perturbative theory (VPT2),Reduced-dimensionality,Ruthenium complexes
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