Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

Liu, Hongbin; Jenkins, Andrew J.; Wildman, Andrew; Frisch, Michael J.; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong

doi:10.1021/acs.jctc.8b01152

Title: Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

Journal Article · 28 January 2019 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.8b01152 · OSTI ID:1566511

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^[1]; Frisch, Michael J. ^[2];

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Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
Gaussian Inc., Wallingford, Connecticut (United States)
Univ. di Pisa, Pisa (Italy). Dipartimento di Chimica e Chimica Industriale

Electron correlation and environmental effects play important roles in electron dynamics and spectroscopic observables of chemical systems in condensed phase. In this paper, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polarizable force field, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems. This scheme is used to study the solvatochromic shift of coumarin 153 in methanol. The TD-CASCI/MMPol approach captures the double excitation character in the excited state wave function and accurately predicts the solvatochromic red-shift of coumarin 153 dye within the experimental range, outperforming linear response time-dependent density functional theory. The effect of using different reference orbitals for the TD-CASCI/MMPol simulation is also investigated, highlighting the need for an unbiased treatment of all electronic states in the energy range of interest.

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Research Organization:: Battelle Memorial Institute, Columbus, OH (United States); Energy Frontier Research Centers (EFRC) (United States). Interfacial Dynamics in Radioactive Environments and Materials (IDREAM); Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-76RL01830; SC0006863

OSTI ID:: 1566511

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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