Christof Hättig

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The UV spectra of three different conformers of the guanine/cytosine base pair were recorded recently with UV-IR double-resonance techniques in a supersonic jet [Abo-Riziq, A., Grace, L., Nir, E., Kabelac, M., Hobza, P. & de Vries, M. S. (2005) Proc. Natl. Acad. Sci. USA 102, 20-23]. The spectra provide evidence for a very efficient excited-state(More)
We report accurate geometries and harmonic force fields for trans- and cis-azobenzene determined by second-order Møller-Plesset perturbation theory. For the trans isomer, the planar structure with C(2h) symmetry, found in a recent gas electron diffraction experiment, is verified. The calculated vibrational spectra are compared with experimental data and(More)
OPEP is a suite of FORTRAN programs targeted at the optimal partitioning of molecular electric properties. It includes an interactive module for the construction of Cartesian grids of points, on which either the molecular electrostatic potential or the induction energy is mapped. The generation of distributed multipoles and polarizabilities is achieved(More)
The magnesium atom of chlorophylls (Chls) is always five- or six-coordinated within chlorophyll-protein complexes which are the main light-harvesting systems of plants, algae and most photosynthetic bacteria. Due to the presence of stereocenters and the axial ligation of magnesium the two faces of Chls are diastereotopic. It has been previously recognized(More)
Second harmonic generation hyperpolarizabilities and their geometric derivatives have been calculated for HF, HCl, CO, and LiF, using the coupled cluster hierarchies, CCS, CC2, CCSD, CC3, and large correlation-consistent basis sets. The full configuration interaction results have been used to test the accuracy of the coupled cluster results. The CCS and CC2(More)
TDDFT and RI-CC2 calculations have been performed on the excited-state intramolecular proton transfer in malonaldehyde, o-hydroxybenzaldehyde, salicylic acid, 7-hydroxy-1-indanone, and 2-(2'-hydroxyphenyl)benzothiazole. Vertical and adiabatic excitation energies have been computed for the npi and pipi states. Overall, we have found that both RI-CC2 and(More)
Explicitly Correlated Electrons in Molecules Christof H€attig, Wim Klopper,* Andreas K€ohn, and David P. Tew Lehrstuhl f€ur Theoretische Chemie, Ruhr-Universit€at Bochum, D-44780 Bochum, Germany Abteilung f€ur Theoretische Chemie, Institut f€ur Physikalische Chemie, Karlsruher Institut f€ur Technologie, KIT-Campus S€ud, Postfach 6980, D-76049 Karlsruhe,(More)
Optogenetics is by now a well-established field within neuroscience where neuro-response is controlled at the molecular level using the photochemical properties of channelrhodopsin (ChR). In this study the recently published X-ray structure of retinal inside the ChR binding pocket serves as the basis for conducting high-level polarizable embedding quantum(More)
We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining(More)