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Pressure-dependent electronic structure calculations using integral equation-based solvation models

Pongratz, Tim ; Kibies, Patrick ; Eberlein, Lukas ; Tielker, Nicolas ; Hölzl, Christoph ; Imoto, Sho ; Beck Erlach, Markus ; Kurrmann, Simon ; Schummel, Paul Hendrik ; Hofmann, Martin ; Reiser, Oliver ; Winter, Roland ; Kremer, Werner ; Kalbitzer, Hans Robert ; Marx, Dominik ; Horinek, Dominik ; Kast, Stefan M.



Abstract

Recent methodological progress in quantum-chemical calculations using the "embedded cluster reference interaction site model" (EC-RISM) integral equation theory is reviewed in the context of applying it as a solvation model for calculating pressure-dependent thermodynamic and spectroscopic properties of molecules immersed in water. The methodology is based on self-consistent calculations of ...

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