期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 6, 页码 2789-2803出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00218
关键词
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资金
- European Research Council under the European Union's Seventh Framework Programme/ERC [320951]
- Italian MIUR [20129ZFHFE, XBZ5YA, F59J3R]
- U.S. Department of Energy [DE-SC0006863]
- National Science Foundation [CHE-1565520]
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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