Jürgen Gauss

Born August 13, 1960 in Konstanz, Germany

Professor of Theoretical Chemistry, Universität Mainz, Germany

Email:gauss@uni-mainz.de
Web: external link

Dozentenstipendium of the Fonds der Chemischen Industrie (1995–2000), Carl-Duisberg-Gedächtnispreis of the German Chemical Society (1996), Medal of the International Academy of Quantum Molecular Science (1997), Akademiepreis of the Berlin-Brandenburgische Akademie (2003), Gottfried Wilhelm Leibniz-Preis of the Deutsche Forschungsgemeinschaft (2005).

Author of:

Important Contributions:

• Analytic derivative techniques in Møller–Plesset perturbation, coupled-cluster, and equation-of-motion coupled-cluster theory, electron-correlated methods for the calculation of magnetic properties, perturbative treatment of higher excitations in CC theory, spin-restricted and spin-adapted open-shell CC schemes, diagonal Born–Oppenheimer correction at electron-correlated level.
• Application of NMR chemical shift calculations (carbocations, (car)boranes, aluminum(I) and gallium(I) compounds, solid-state structure of hexabenzocoronenes), identification of new molecules (HSOH, HSSOH, H₂Si=S) using rotational spectroscopy guided by quantum-chemical predictions, calculations concerning the hyperfine structure in rotational spectra, computational thermochemistry (HEAT scheme).
• One of the principal authors of the quantum-chemical package CFOUR.