His most significant contributions were in the following fields: relativistic quantum chemistry, coupled cluster methods, theoretical calculation of NMR chemical shifts, explicitly correlated wavefunctions.

Werner Kutzelnigg studied chemistry in Bonn and Freiburg i. Br.

[1] He then turned to theoretical chemistry and became a postdoc with Bernard Pullman and Gaston Berthier in Paris from 1960 to 1963 and with Per-Olov Löwdin at Uppsala University from 1963 to 1964.

[1] Kutzelnigg has published papers on various topics in quantum chemistry: methods of treating electron correlation, magnetic properties of molecules (especially chemical shift), relativistic quantum chemistry, theory of chemical bonding and theory of intermolecular forces.

[1] Kutzelnigg also became known for his standard work Einführung in die theoretische Chemie.