TY - JOUR AU - Shedge, Sapana V. AU - Zhou, Xiuwen AU - Wesolowski, Tomasz A. TI - Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153 PY - 2014 JF - Chimia JA - Chimia SN - 0009-4293 VL - 68 IS - 9 SP - 609 EP - 614 L3 - http://openurl.ingenta.com/content/xref?genre=article&issn=0009-4293&volume=68&issue=9&spage=609 M3 - 10.2533/chimia.2014.609 UR - http://dx.doi.org/10.2533/chimia.2014.609 KW - continuum models KW - density functional theory KW - multi-level simulations KW - orbital-free embedding theory KW - solvatochromism N2 - Recent application of the Frozen-Density Embedding Theory based continuum model of the solvent, which is used for calculating solvatochromic shifts in the UV/Vis range, are reviewed. In this model, the solvent is represented as a non-uniform continuum taking into account both the statistical nature of the solvent and specific solute–solvent interactions. It offers, therefore, a computationally attractive alternative to methods in which the solvent is described at atomistic level. The evaluation of the solvatochromic shift involves only two calculations of excitation energy instead of at least hundreds needed to account for inhomogeneous broadening. The present review provides a detailed graphical analysis of the key quantities of this model: the average charge density of the solvent () and the corresponding Frozen-Density Embedding Theory derived embedding potential for coumarin 153. ID - 1485 ER -