Ivan Carnimeo

TL;DR: In this article, the procedure for the simulation of vibrational spectra of large molecular systems beyond the harmonic approximation is discussed, and the quality of system-specific reduced dimensional anharmonic approaches is first validated by comparison with computations taking into account all modes simultaneously for anisole and glycine.

TL;DR: This work simulates the IR spectra of eight halogenated molecules, using two common hybrid and double-hybrid density functionals in conjunction with both double- and triple-ζ quality basis sets (SNSD and cc-pVTZ) as well as employing the coupled-cluster theory with basis sets of at least triple- ζ quality.

TL;DR: Perturbative anharmonic computations have been used to simulate the IR spectrum of glycine, taking into account its three most stable conformers as mentioned in this paper, and the results show that direct simulation of the overall vibrational spectrum within a second-order perturbative treatment is feasible and leads to a better understanding of experimental data.

TL;DR: DFTB is evaluated as a component in a hybrid approach, together with a more refined quantum mechanical (QM) method and PCM, for the specific case of anharmonic vibrational spectra.

TL;DR: A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree–Fock and Kohn–Sham methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD‐DFT models, thus allowing the computation of equilibrium structures for excited electronic states together with more accurate results for ground electronic states.