Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model

Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
Scalmani, G.; Frisch, M. J.

* Chem. Sci.*
**2011**, *2*, 2143
(doi:10.1039/c1sc00313e).

We present a unified treatment of solvatochromic shifts in liquid-phase
absorption spectra, and we develop a self-consistent state-specific
vertical excitation model (called VEM) for electronic excitation in
solution. We discuss several other approaches to calculate vertical
excitations in solution as an approximation to VEM. We illustrate these
methods by presenting calculations of the solvatochromic shifts of the
lowest excited states of several solutes (acetone, acrolein, coumarin 153,
indolinedimethine-malononitrile, julolidine-malononitrile, methanal,
methylenecyclopropene, and pyridine) in polar and nonpolar solvents
(acetonitrile, cyclohexane, dimethyl sulfoxide, methanol, *n*-hexane,
*n*-pentane, and water) using implicit solvation models combined with
configuration interaction based on single excitations and with
time-dependent density functional theory.