ArticleThe journal of physical chemistry. A2022
Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Evaluating Power-Law Scaling Factors for Harmonic Vibrational Frequencies across Model Chemistries.Journal of chemical theory and computation · 2026Article
- Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.Journal of chemical theory and computation · 2025Article
- Vibrational Stabilization in Cyclacene Carbon Nanobelts.The journal of physical chemistry. A · 2025Article
- Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.Molecules (Basel, Switzerland) · 2024Article
- Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study.Molecules (Basel, Switzerland) · 2024Article
- Real-Time Extension of TAO-DFT.Molecules (Basel, Switzerland) · 2023Article
- TAO-DFT with the Polarizable Continuum Model.Nanomaterials (Basel, Switzerland) · 2023Article
- Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT.Nanomaterials (Basel, Switzerland) · 2022Article
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Authors and funding
1 author.
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Abstract
Hybrid thermally-assisted-occupation density functional theory is used to examine the effects of static electron correlation on the prediction of a benchmark set of experimentally observed molecular vibrational frequencies. The B3LYP and B97-1 thermally-assisted-occupation measure of static electron correlation is important for describing the vibrations of many of the molecules that make up several popular test sets of experimental data. Shifts are seen for known multireference systems and for many molecules containing atoms from the second row of the periodic table of elements. Several molecules only show significant shifts in select vibrational modes, and significant improvements are seen for the prediction of hydrogen stretching frequencies throughout the test set.
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