Work

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

Year: 2026

Type: article

Abstract: In this letter, the effects of pressure on excited states are modeled with Kohn–Sham density functional theory. Environment 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 the first ab initio investigations on pressure-induced effects on excited states, but 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.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.5c03809

Author: Ansgar Pausch

Institution: Vrije Universiteit Amsterdam

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Deutsche Forschungsgemeinschaft

Award: Relativistische Quantenchemie in finiten Magnetfeldern