Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation (original) (raw)

This research evaluates the performance of various density functionals in calculating vibrational frequencies using the vibrational coupled cluster method (VCCM) within a bosonic representation. The study systematically compares the vibrational frequency results derived from different density functional theory (DFT) approaches to experimental values, highlighting differences in accuracy and insights into fundamental frequency deviations. Results indicate significant variations in performance among the density functionals, which are crucial for researchers aiming to select appropriate computational methods in vibrational analysis.