The journal of physical chemistry letters
A Linear Response GOSTSHYP/COSMO Framework for Excited States in High Pressure Environments.
Ansgar Pausch
Published: 202610.1021/acs.jpclett.5c03809
Abstract
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…
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