A Practical Guide to Predict Resonance Raman Spectra Using <scp>DFT</scp> Across Various Software Platforms

ABSTRACT Raman spectroscopy, when combined with Density Functional Theory (DFT) calculations, is a powerful method for investigating the vibrational properties of a broad range of molecular systems. When the Raman laser's wavelength resonates with the molecule's electronic transitions absorption, certain vibrational peaks are significantly amplified in the resulting spectrum. This effect, known as Resonance Raman (rR) spectroscopy, enhances the detection of molecular features and allows the observation of species at low concentrations. However, predicting rR spectra through DFT presents significant computational challenges. The theoretical modeling of rR spectra is more complex than non‐resonant Raman spectra and less documented in the literature. This guide aims to address this gap by providing detailed and practical instructions for predicting rR spectra using various computational chemistry software, including ORCA, Gaussian, and ADF. The methods outlined are designed to help researchers accurately model rR spectra, providing deeper insights into molecular structure, reactivity, and chemical transformations.