ArticleFrontiers in chemistry2020
Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals.
Article in Frontiers in chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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37 citing papers in PubMed.
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- Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations.The journal of physical chemistry letters · 2025Article
- Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case.The journal of physical chemistry. A · 2025Article
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- The Radiative Efficiency and Global Warming Potential of HCFC-132b.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- A Strategy for Modeling Nonstatistical Reactivity Effects: Combining Chemical Activation Estimates with a Vibrational Relaxation Model.Journal of chemical theory and computation · 2024Article
- Investigation of the Proton-Bound Dimer of Dihydrogen Phosphate and Formate Using Infrared Spectroscopy in Helium Droplets.The journal of physical chemistry. A · 2024Article
- Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case.Frontiers in chemistry · 2024Article
- Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS).Journal of chemical theory and computation · 2023Article
- DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.The journal of physical chemistry. A · 2023Article
- CCSD(T) Rotational Constants for Highly Challenging CMolecules (Basel, Switzerland) · 2023Article
- Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12).The journal of physical chemistry. A · 2023Article
- DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase.Journal of chemical theory and computation · 2023Article
- Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods.The journal of physical chemistry letters · 2023Article
- Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach.The journal of physical chemistry. A · 2023Article
- Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods.The journal of physical chemistry. A · 2023Article
- Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy.Journal of chemical theory and computation · 2023Article
- Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks.Molecules (Basel, Switzerland) · 2023Article
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4 authors.
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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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