ArticleJournal of chemical theory and computation2017
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Signatures of a Conical Intersection in Two-Dimensional Spectra of a Red-Absorbing Squaraine Dye.Journal of the American Chemical Society · 2025Article
- Multistate density functional theory for local and charge-transfer tripdoublet states from triplet-free radical interactions.Advances in quantum chemistry · 2025Article
- Article
- Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules.Journal of chemical theory and computation · 2017Article
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Authors and funding
8 authors.
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Abstract
We present a reliable and cost-effective procedure for the inclusion of anharmonic effects in excited-state energies and spectroscopic intensities by means of second-order vibrational perturbation theory. This development is made possible thanks to a recent efficient implementation of excited-state analytic Hessians and properties within the time-dependent density functional theory framework. As illustrated in this work, by taking advantage of such algorithmic developments, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces. We also explore the use of this procedure for the inclusion of anharmonic effects in the simulation of vibronic bandshapes of electronic spectra and compare the results with previous, more approximate models.
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