Carolin König (University Hannover)

Abstract

Carolin König

University Hannover

Accurate vibrational wave function methods suffer from steep computational scaling. Similar to electronic structure, also vibrational-structure methods can benefit from division of the full space into smaller, computationally more feasible parts and their interaction. In this contribution, I will present a consistent embedding theory for the calculation of infrared spectra based on vibrational coupled cluster response theory. I will outline possible approximations and applications of this vibrational embedding framework. I will further highlight the impact of the different choices to divide the high dimensional vibrational space embedded calculations for the examples of small molecules, water clusters, and a water wire in bacteriorhodopsin.[1]

[1] Janine Hellmers, Carolin König Vibrational Embedding Theory. Journal of Chemical Physics. 2023;159(10):104108. doi: 10.1063/5.01559