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Christof Hättig
Researcher at Ruhr University Bochum
Publications - 200
Citations - 17208
Christof Hättig is an academic researcher from Ruhr University Bochum. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 56, co-authored 191 publications receiving 15284 citations. Previous affiliations of Christof Hättig include University of Bonn & Aarhus University.
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Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level
TL;DR: It is shown that small basis sets are insufficient for obtaining accurate results for excited states of these molecules and that the CC2 approach to dynamic electron correlation is a reliable and efficient tool for electronic structure calculations on medium-sized molecules.
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Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole.
TL;DR: The keto-type planar S(1) state reached by barrierless intramolecular hydrogen transfer is found to be unstable with respect to torsion and this photophysical pathway accounts for the remarkable photostability of the molecule.
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Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory
TL;DR: In this article, the coupled cluster cubic response function is derived using a time-averaged quasienergy Lagrangian and Fourier component variational perturbation theory, and the results are in excellent agreement with recent experiments for electric field induced second harmonic generation.
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A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.
Benjamin Helmich,Christof Hättig +1 more
TL;DR: This work demonstrates how to extend the pair natural orbital (PNO) methodology for excited states, presented in a previous work for the perturbative doubles correction to configuration interaction singles (CIS(D), to iterative coupled cluster methods such as the approximate singles and doubles model CC2.
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The MP2-F12 method in the Turbomole program package.
Rafał A. Bachorz,Florian A. Bischoff,Andreas Glöß,Christof Hättig,Sebastian Höfener,Wim Klopper,David P. Tew +6 more
TL;DR: A detailed description of the explicitly correlated second‐order Møller–Plesset perturbation theory (MP2‐F12) method, as implemented in the TURBOMOLE program package, is presented.