Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

Egidi, Franco; Williams-Young, David B.; Baiardi, Alberto; Bloino, Julien; Scalmani, Giovanni; Frisch, Michael J.; Li, Xiaosong; Barone, Vincenzo

doi:10.1021/acs.jctc.7b00218

Title: Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

Journal Article · Fri Apr 28 04:00:00 UTC 2017 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.7b00218 · OSTI ID:1463086

^[1]; Williams-Young, David B. ^[2];

^[3]; Bloino, Julien ^[4]; Scalmani, Giovanni ^[5]; Frisch, Michael J. ^[5];

^[2]; Barone, Vincenzo ^[3]

Scuola Normale Superiore (SNS), Pisa (Italy); OSTI
Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
Scuola Normale Superiore (SNS), Pisa (Italy)
UOS of Pisa (Italy). Inst. of Chemistry of Organometallic Compounds and Italian National Research Council (ICCOM-CNR)
Gaussian, Inc., Wallingford, CT (United States)

Here, 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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Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE; European Research Council (ERC); Ministry of Education, Universities and Research (MIUR) (Italy); National Science Foundation (NSF)

Grant/Contract Number:: SC0006863

OSTI ID:: 1463086

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 6 Vol. 13; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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