Accuracy and interpretability are often seen as the devil and holy grail in computational
spectroscopy and their reconciliation remains a primary research goal. In the last few …

A general second-order perturbative approach based on resonance-and threshold-free
computations of vibrational properties is introduced and validated. It starts from the …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …

The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …

Using a set of 40 conjugated molecules, we assess the performance of an “optimally tuned”
range-separated hybrid functional in reproducing the experimental 0–0 energies. The …

Using a set of oscillator strengths and excited-state dipole moments of near full configuration
interaction quality determined for small compounds, we benchmark the performances of …

This work aims to provide reliable benchmark data on the accuracy of harmonic and
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density …

We review why and how double-hybrid density functionals have become new leading actors
in the field of computational chemistry, thanks to the combination of an unprecedented …