Jürgen Gauss
Born August 13, 1960 in Konstanz, Germany
Professor of Theoretical Chemistry, Universität Mainz, Germany
Email:gauss@unimainz.de
Web: external link
Dozentenstipendium of the Fonds der Chemischen Industrie (1995–2000),
CarlDuisbergGedächtnispreis of the German Chemical Society (1996), Medal of the International Academy of
Quantum Molecular Science (1997), Akademiepreis of the BerlinBrandenburgische Akademie (2003), Gottfried Wilhelm
LeibnizPreis of the Deutsche Forschungsgemeinschaft (2005).
Author of:
more than 200 scientific articles in journals of chemistry and physics
Important Contributions:

Analytic derivative techniques in Møller–Plesset perturbation, coupledcluster, and equationofmotion
coupledcluster theory, electroncorrelated methods for the calculation of magnetic properties, perturbative treatment of
higher excitations in CC theory, spinrestricted and spinadapted openshell CC schemes, diagonal Born–Oppenheimer
correction at electroncorrelated level.

Application of NMR chemical shift calculations (carbocations, (car)boranes, aluminum(I) and gallium(I) compounds,
solidstate structure of hexabenzocoronenes), identification of new molecules (HSOH, HSSOH, H_{2}Si=S)
using rotational spectroscopy guided by quantumchemical predictions, calculations concerning the
hyperfine structure in rotational spectra, computational thermochemistry (HEAT scheme).

One of the principal authors of the quantumchemical package CFOUR.