A Linear Response GOSTSHYP/COSMO Framework for Excited States in High Pressure Environments

In this letter, the effects of pressure on excited states are modeled with Kohn–Sham density functional theory. Environmental effects are described through a combination of GOSTSHYP and COSMO, and a consistent linear response approach is derived here and implemented into the Turbomole program suite. This allows for ab initio investigations on pressure-induced effects on excited states, and the formalism can in principle be used for any response property. Aromatic hydrocarbons under pressure in both nonpolar and polar solvents are studied, yielding very good agreement with experiments, even for well-known anomalous effects such as those found in azulene.