Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals

Frontiers in Chemistry
Vincenzo BaroneNicola Tasinato

Abstract

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 decades, density functional theory has revolutionized the situation, paving the way to reliable yet effective models for medium size molecules, which could also be profitably used by non-specialists. In this contribution we will compare the results of some widely used hybrid and double hybrid functionals with the aim of defining the most suitable recipe for all the spectroscopic parameters of interest in rotational and vibrational spectroscopy, going beyond the rigid rotor/harmonic oscillator model. We will show that last-generation hybrid and double hybrid functionals in conjunction with partially augmented double- and triple-zeta basis sets can offer, in the framework of second order vibrational perturbation theory, a general, robust, and user-friendly tool with unprecedented accuracy for medium-size semi-rigid molecules.

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Citations

Mar 5, 2021·The Journal of Physical Chemistry. a·Elena R AlonsoVincenzo Barone
Apr 6, 2021·The Journal of Physical Chemistry. a·Alessio MelliCristina Puzzarini
May 12, 2021·The Journal of Physical Chemistry. a·Lorenzo Paoloni, Assimo Maris
Jul 7, 2021·Journal of Chemical Theory and Computation·Vincenzo BaroneNicola Tasinato

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Methods Mentioned

BETA
electron
circular dichroism

Software Mentioned

Comp
Gaussian
Draw
VPT2
B2PLYP
VMS

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