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- W2608394768 endingPage "2803" @default.
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- W2608394768 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." @default.
- W2608394768 created "2017-05-05" @default.
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- W2608394768 date "2017-05-24" @default.
- W2608394768 modified "2023-10-16" @default.
- W2608394768 title "Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route" @default.
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- W2608394768 doi "https://doi.org/10.1021/acs.jctc.7b00218" @default.
- W2608394768 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5644575" @default.
- W2608394768 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28453287" @default.
- W2608394768 hasPublicationYear "2017" @default.